Back to Search
Terconazole
CAS: 67915-31-5 | C26H31Cl2N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67915-31-5
Molecular Formula:
C26H31Cl2N5O3
Molecular Mass:
532.47 g/mol
Names and Synonyms:
Terconazole
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-
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-
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
Triaconazole
Terconazole
Gyno-Terazol
Terazol
Terazol Cream & Suppositories
R 42470
Fungistat
Tercospor
NSC 331942
(±)-Terconazole
Termayazole
Identifiers:
SMILES:
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
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
Key Properties
Melting Point
126.3 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.47 g/mol | CAS Common Chemistry |
| 532.472 g/mol | RDKit | |
| 531.180395212 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.88000000000001 Ų | RDKit |
| LogP | 4.462700000000003 | RDKit |
| Molar Refractivity | 139.84599999999986 | RDKit |
