4-pentyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
27106-02-1- Standard SMILES
CCCCCn1cn[nH]c1=S- InChIKey
JMMLVKXMPSIQGW-UHFFFAOYSA-N- Molecular formula
- C7H13N3S
- Average molar mass
- 171.27 g/mol
- Monoisotopic mass
- 171.0830186
Names & identifiers
- Preferred name
- 4-pentyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-pentyl-1H-1,2,4-triazole-5-thione
- English name
- 4-PENTYL-4H-1,2,4-TRIAZOLE-3-THIOL
- Molecular formula
- C7H13N3S
- Molecular weight
- 171.26
Names & synonyms
4-pentyl-4H-1,2,4-triazole-3-thiol27106-02-14-pentyl-1H-1,2,4-triazole-5-thioneSCHEMBL11078598DTXSID60397549HMS1788F21CBA10602AKOS005198936CS-0231424EN300-108314-Pentyl-2,4-dihydro-3H-1,2,4-triazole-3-thioneZ90662197
Show more names
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-pentyl-
Database identifiers
- CAS
27106-02-1- PubChem CID
- 3863752
- DTXSID
DTXSID60397549
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 221 · 221.0±23.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 9.21 · 9.21±0.20(Predicted)
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Related reactions
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Compound notes
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