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Molecule
Triamterene
CAS: 396-01-0 · C12H11N7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 396-01-0
- Molecular Formula
- C12H11N7
- Molecular Mass
- 253.27 g/mol
Identifiers
CAS Registry Number
396-01-0
SMILES
N=c1[nH]c2nc(=N)c(-c3ccccc3)nc-2c(N)[nH]1
InChI Key
FNYLWPVRPXGIIP-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
Names and Synonyms
- Triamterene Synonym
- Triteren Synonym
- Dyren Synonym
- 2,4,7-Pteridinetriamine, 6-phenyl- Synonym
- Triampur Synonym
- Pteridine, 2,4,7-triamino-6-phenyl- Synonym
- 6-Phenyl-2,4,7-pteridinetriamine Synonym
- SKF 8542 Synonym
- Ademine Synonym
- Ditak Synonym
- Dyrenium Synonym
- 2,4,7-Triamino-6-phenylpteridine Synonym
- Triamterene Synonym
- Triamteril complex Synonym
- Dytac Synonym
- 6-Phenyl-2,4,7-triaminopteridine Synonym
- Triamteren Synonym
- Jatropur Synonym
- Tri-Span Synonym
- Diren Synonym
- Noridil Synonym
- Pterofen Synonym
- Teriam Synonym
- Triamteril Synonym
- Pterophene Synonym
- Taturil Synonym
- Diurene Synonym
- Teridin Synonym
- Urocaudal Synonym
- Ademin Synonym
- NSC 77625 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.27 g/mol | CAS Common Chemistry |
| 253.26900000000003 g/mol | RDKit | |
| 253.269 g/mol | RDKit | |
| Canonical SMILES | N1=C(N=C(N)C2=NC(=C(N=C12)N)C3=CC=CC=C3)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=FNYLWPVRPXGIIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 316 °C | CAS Common Chemistry |
| Name | Triamterene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.07999999999998 Ų | RDKit |
| 131.08 Ų | RDKit | |
| LogP | 0.4457400000000002 | RDKit |
| 0.4457 | RDKit | |
| Molar Refractivity | 68.91319999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.10759335199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 253.27 g/mol. Edit any field — others recompute live.
