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4-Methyl-5-(Pyridin-4-Yl)-4H-[1,2,4]Triazole-3-Thiol
CAS: 3652-32-2 | C8H8N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3652-32-2
Molecular Formula:
C8H8N4S
Molecular Mass:
192.25 g/mol
Names and Synonyms:
4-Methyl-5-(Pyridin-4-Yl)-4H-[1,2,4]Triazole-3-Thiol
4-Methyl-5-(pyridin-4-yl)-4H-[1,2,4]triazole-3-thiol
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(4-pyridinyl)-
4H-1,2,4-Triazole-3-thiol, 4-methyl-5-(4-pyridyl)-
2,4-Dihydro-4-methyl-5-(4-pyridinyl)-3H-1,2,4-triazole-3-thione
4-Methyl-3-γ-pyridyl-1,2,4-triazoline-5-thione
Identifiers:
SMILES:
Cn1c(S)nnc1-c1ccncc1
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)
Key Properties
Melting Point
287 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.25 g/mol | CAS Common Chemistry |
| 192.24700000000004 g/mol | RDKit | |
| 192.046967256 g/mol | RDKit | |
| 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 |
| 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 | RDKit |
