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Molecule
3-Phenyl-1,2,4-Thiadiazol-5-Amine
CAS: 17467-15-1 · C8H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17467-15-1
- Molecular Formula
- C8H7N3S
- Molecular Mass
- 177.23 g/mol
Identifiers
CAS Registry Number
17467-15-1
SMILES
N=c1nc(-c2ccccc2)[nH]s1
InChI Key
OYAHSBDYBOBAAQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
Names and Synonyms
- 3-Phenyl-1,2,4-Thiadiazol-5-Amine Synonym
- 1,2,4-Thiadiazol-5-amine, 3-phenyl- Synonym
- 1,2,4-Thiadiazole, 5-amino-3-phenyl- Synonym
- 3-Phenyl-1,2,4-thiadiazol-5-amine Synonym
- 5-Amino-3-phenyl-1,2,4-thiadiazole Synonym
- NSC 119930 Synonym
- (3-Phenyl-[1,2,4]thiadiazol-5-yl)amine Synonym
- 3-Phenyl-5-amino-1,2,4-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.23 g/mol | CAS Common Chemistry |
| 177.232 g/mol | RDKit | |
| 177.225 g/mol | chempirical lib | |
| Canonical SMILES | N=1SC(=NC1C=2C=CC=CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OYAHSBDYBOBAAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 3-Phenyl-1,2,4-thiadiazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 1.61767 | RDKit |
| 1.6177 | RDKit | |
| Molar Refractivity | 47.755400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.036068224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 177.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3S.
