Basic information
- CAS
16629-40-6- Standard SMILES
S=c1[nH]nc(-c2ccncc2)n1-c1ccccc1- InChIKey
KPJBNFINSPXEGF-UHFFFAOYSA-N- Molecular formula
- C13H10N4S
- Average molar mass
- 254.31 g/mol
- Monoisotopic mass
- 254.06261751
Names & identifiers
- Preferred name
- 4-Phenyl-5-pyridin-4-yl-4H-(1,2,4)triazole-3-thiol
- IUPAC
- 4-phenyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
- English name
- 4-PHENYL-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL
- Molecular formula
- C13H10N4S
- Molecular weight
- 254.31
Names & synonyms
16629-40-64-Phenyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiolDTXSID203506954-Phenyl-5-pyridin-4-yl-4H-(1,2,4)triazole-3-thiolRefChem:1071405DTXCID603017624-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiolMFCD006177944-phenyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione4-Phenyl-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol4-phenyl-5-(4-pyridyl)-1,2,4-triazole-3-thiol4-phenyl-3-(4-pyridyl)-1H-1,2,4-triazole-5-thione
Show more names
4-phenyl-5-(4-pyridyl)-2H-1,2,4-triazole-3-thione4-phenyl-5-pyridin-4-yl-2H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-phenyl-5-(4-pyridinyl)-
4H-1,2,4-triazole-3-thiol, 4-phenyl-5-(4-pyridinyl)-4-phenyl-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-phenyl-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol4-Phenyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiolCBMicro_025273CHEMBL475374SCHEMBL1104414SCHEMBL13729062
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Melting point
- 297 · 297-298 °C(Solv: 1,4-dioxane (123-91-1); ethanol (64-17-5))
- Boiling point
- 389.8 · 389.8±34.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 3.42 · 3.42±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-Phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol is a useful reagent for organic synthesis.
Suppliers8 total
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
上海超岚化工科技中心QQ：65489617 13301690235 · [email protected]
安徽凯泽合联医药科技有限公司18130062233 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…