Mol Weight - 178.219
Smiles - Sc1n[nH]c(-c2ccncc2)n1
InChI - PBTAXYKMCKLQSM-UHFFFAOYSA-N
InChIKey - InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
| Property Name | Property Value |
| Mol Name | 5-(pyridin-4-yl)-1h-1,2,4-triazole-3-thiol |
| Molweight | 178.219 |
| Monoisotopic Mass | 178.031316 |
| Clogp | 0.2547 |
| Clogs | -2.791 |
| H Acceptors | 4 |
| H Donors | 1 |
| Total Surface Area | 134.73 |
| Relative Psa | 0.51592 |
| Polar Surface Area | 93.26 |
| Druglikeness | -0.95272 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Shape Index | 0.66667 |
| Molecular Flexibility | 0.38644 |
| Molecular Complexity | 0.61893 |
| Fragments | 1 |
| Non H Atoms | 12 |
| Non Ch Atoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bonds | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3 Atoms | 1 |
| Symmetric Atoms | 2 |
| Aromatic Nitrogens | 4 |
| Smiles | Sc1n[nH]c(-c2ccncc2)n1 |
| InChIKey | InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12) |
| InChI | PBTAXYKMCKLQSM-UHFFFAOYSA-N |
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1 — 5-(pyridin-4-yl)-1h-1,2,4-triazole-3-thiol | 2 — 5-(pyridin-4-yl)-1h-1,2,4-triazole-3-thiol