4-(3-Chloro-2-methyl-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
Basic information
- CAS
380335-54-6- Standard SMILES
Cc1c(Cl)cccc1-n1c(-c2ccncc2)n[nH]c1=S- InChIKey
DIAKJXDXERLWGQ-UHFFFAOYSA-N- Molecular formula
- C14H11ClN4S
- Average molar mass
- 302.8 g/mol
- Monoisotopic mass
- 302.0392952
Names & identifiers
- Preferred name
- 4-(3-Chloro-2-methyl-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
- IUPAC
- 4-(3-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
- English name
- 4-(3-Chloro-2-methyl-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C14H11ClN4S
- Molecular weight
- 302.78
Names & synonyms
380335-54-64-(3-Chloro-2-methyl-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol4-(3-chloro-2-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiolMFCD027248354-(3-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione4-(3-chloro-2-methylphenyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-(3-chloro-2-methylphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiolDTXSID40353683SBB038388STK149656STK849288AKOS000115884
Show more names
AKOS BBS-000005143H-1,2,4-Triazole-3-thione, 4-(3-chloro-2-methylphenyl)-2,4-dihydro-5-(4-pyridinyl)-
AKOS005629516BS-28375CS-0307599EU-0015751ST50211120EN300-03059G238484-(3-chloro-2-methyl-phenyl)-3-(4-pyridyl)-1H-1,2,4-triazole-5-thione
Database identifiers
- CAS
380335-54-6- PubChem CID
- 748077
- DTXSID
DTXSID40353683
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Boiling point
- 440.7 · 440.7±55.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 3.23 · 3.23±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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