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3-Mercapto-5-Phenyl-1,2,4-Triazole
CAS: 3414-94-6 | C8H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3414-94-6
Molecular Formula:
C8H7N3S
Molecular Mass:
177.23 g/mol
Names and Synonyms:
3-Mercapto-5-Phenyl-1,2,4-Triazole
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-phenyl-
Δ2-1,2,4-Triazoline-5-thione, 3-phenyl-
s-Triazole-3-thiol, 5-phenyl-
1,2-Dihydro-5-phenyl-3H-1,2,4-triazole-3-thione
3-Phenyl-5-mercapto-s-triazole
3-Mercapto-5-phenyl-1,2,4-triazole
5-Phenyl-1,2,4-triazole-3-thiol
3-Phenyl-1,2,4-triazole-5-thiol
5-Phenyl-s-triazole-3-thiol
5-Phenyl-1H-1,2,4-triazole-3-thiol
NSC 11565
5-Phenyl-2H-1,2,4-triazole-3-thiol
3-Phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
3-Phenyl-1H-1,2,4-triazole-5-thiol
Identifiers:
SMILES:
Sc1n[nH]c(-c2ccccc2)n1
InChI:
InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
Key Properties
Melting Point
265-267 °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 | 177.23 g/mol | CAS Common Chemistry |
| 177.232 g/mol | RDKit | |
| 177.036068224 g/mol | RDKit | |
| Canonical SMILES | S=C1NN=C(N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JRLMMJNORORYPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-267 °C | CAS Common Chemistry |
| Name | 3-Mercapto-5-phenyl-1,2,4-triazole | 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 | 41.57 Ų | RDKit |
| LogP | 1.7603999999999995 | RDKit |
| Molar Refractivity | 49.070700000000016 | RDKit |
