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Molecule
Terconazole
CAS: 67915-31-5 · C26H31Cl2N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67915-31-5
- Molecular Formula
- C26H31Cl2N5O3
- Molecular Mass
- 532.47 g/mol
Identifiers
CAS Registry Number
67915-31-5
SMILES
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChI Key
BLSQLHNBWJLIBQ-MKNUCDGGNA-N
InChI
InChI=1/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/s2
Names and Synonyms
- Terconazole Synonym
- Piperazine, 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-, rel- Synonym
- Piperazine, 1-[4-[[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-, cis- Synonym
- rel-1-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)piperazine Synonym
- Triaconazole Synonym
- Terconazole Synonym
- Gyno-Terazol Synonym
- Terazol Synonym
- Terazol Cream & Suppositories Synonym
- R 42470 Synonym
- Fungistat Synonym
- Tercospor Synonym
- NSC 331942 Synonym
- (±)-Terconazole Synonym
- Termayazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.47 g/mol | CAS Common Chemistry |
| 532.472 g/mol | RDKit | |
| 533.474 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)COC3=CC=C(C=C3)N4CCN(CC4)C(C)C)CN5N=CN=C5 | CAS Common Chemistry |
| InChI | InChI=1/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=BLSQLHNBWJLIBQ-MKNUCDGGNA-N | CAS Common Chemistry |
| Melting Point | 126.3 °C | CAS Common Chemistry |
| Name | Terconazole | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.88000000000001 Ų | RDKit |
| 64.88 Ų | RDKit | |
| 70.1 Ų | chempirical lib | |
| LogP | 4.462700000000003 | RDKit |
| 4.4627 | RDKit | |
| Molar Refractivity | 139.84599999999986 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 531.180395212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 532.47 g/mol. Edit any field — others recompute live.
