Back to Search
1-Phenyl-5-Mercaptotetrazole
CAS: 86-93-1 | C7H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-93-1
Molecular Formula:
C7H6N4S
Molecular Mass:
178.22 g/mol
Names and Synonyms:
1-Phenyl-5-Mercaptotetrazole
5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-
1H-Tetrazole-5-thiol, 1-phenyl-
2-Tetrazoline-5-thione, 1-phenyl-
1,2,3,4-Tetrazole-5-thiol, 1-phenyl-
1,2-Dihydro-1-phenyl-5H-tetrazole-5-thione
5-Mercapto-1-phenyltetrazole
1-Phenyl-5-mercapto-1,2,3,4-tetrazole
Mercaptophenyltetrazole
1-Phenyltetrazole-5-thiol
5-Mercapto-1-phenyl-1H-tetrazole
1-Phenyl-2-tetrazoline-5-thione
1-Phenyltetrazoline-5-thione
5-Mercapto-1-phenyl-1,2,3,4-tetrazole
1-Phenyl-5-tetrazolethione
1-Phenyl-1,2-tetrazoline-5-thione
1-Phenyl-1H-tetrazole-5-thiol
1-Phenyl-5-mercapto-1H-tetrazole
1-Phenyl-5-mercaptotetrazole
1-Phenyl-5-thioxo-4,5-dihydrotetrazole
1-Phenyl-1H-tetrazol-5-thiol
1-Phenyl-1H-tetrazole-5-thione
1-Phenyl-2H-tetrazole-5-thione
NSC 24018
NSC 44916
NSC 67819
(1-Phenyltetrazol-5-yl)mercaptan
1-Phenyl-4,5-dihydrotetrazole-5-thione
1-Phenyl-5-thio-1,2,3,4-tetrazole
5-Sulfanyl-1-phenyl-1H-tetrazole
1-Phenyl-1H-1,2,3,4-tetrazole-5-thiol
1-Phenyl-1H-1,2,3,4-tetraazole-5-thiol
1-Phenyl-1H-tetraazole-5-thiol
Identifiers:
SMILES:
Sc1nnnn1-c1ccccc1
InChI:
InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
Key Properties
Melting Point
152 °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 | 178.22 g/mol | CAS Common Chemistry |
| 178.22000000000003 g/mol | RDKit | |
| 178.031317192 g/mol | RDKit | |
| Canonical SMILES | S=C1NN=NN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GGZHVNZHFYCSEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | 1-Phenyl-5-mercaptotetrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 0.9510000000000001 | RDKit |
| Molar Refractivity | 46.40600000000001 | RDKit |
