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Molecule
4-Methyl-5-(Pyridin-4-Yl)-4H-[1,2,4]Triazole-3-Thiol
CAS: 3652-32-2 · C8H8N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3652-32-2
- Molecular Formula
- C8H8N4S
- Molecular Mass
- 192.25 g/mol
Identifiers
CAS Registry Number
3652-32-2
SMILES
Cn1c(S)nnc1-c1ccncc1
InChI Key
ACDUEIIMRXEFHO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13)
Names and Synonyms
- 4-Methyl-5-(Pyridin-4-Yl)-4H-[1,2,4]Triazole-3-Thiol Systematic Name
- 4-Methyl-5-(pyridin-4-yl)-4H-[1,2,4]triazole-3-thiol Synonym
- 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(4-pyridinyl)- Synonym
- 4H-1,2,4-Triazole-3-thiol, 4-methyl-5-(4-pyridyl)- Synonym
- 2,4-Dihydro-4-methyl-5-(4-pyridinyl)-3H-1,2,4-triazole-3-thione Synonym
- 4-Methyl-3-γ-pyridyl-1,2,4-triazoline-5-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.25 g/mol | CAS Common Chemistry |
| 192.24700000000004 g/mol | RDKit | |
| 192.247 g/mol | RDKit | |
| 193.248 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=C(C=2C=CN=CC2)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ACDUEIIMRXEFHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 287 °C | CAS Common Chemistry |
| Name | 4-Methyl-5-(pyridin-4-yl)-4H-[1,2,4]triazole-3-thiol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 1.1658 | RDKit |
| Molar Refractivity | 51.48600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 192.046967256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 192.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N4S.
