3-[(3-Bromobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazol-4-amine
Basic information
- CAS
405277-22-7- Standard SMILES
Nn1c(SCc2cccc(Br)c2)nnc1-c1ccccc1- InChIKey
IGNCEHHTJXSIHU-UHFFFAOYSA-N- Molecular formula
- C15H13BrN4S
- Average molar mass
- 361.3 g/mol
Names & identifiers
- Preferred name
- 3-[(3-Bromobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazol-4-amine
- IUPAC
- 3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
- English name
- 3-[(3-bromobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazol-4-amine
- Molecular formula
- C15H13BrN4S
- Molecular weight
- 361.26
Names & synonyms
3-[(3-Bromobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazol-4-amine405277-22-7IGNCEHHTJXSIHU-UHFFFAOYSA-N3-[(3-bromophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amineCambridge id 7118641HMS1589I21STK130661AKOS001742490AG-205/40649744SR-01000532256SR-01000532256-13-((3-bromobenzyl)thio)-5-phenyl-4H-1,2,4-triazol-4-amine
Show more names
4H-1,2,4-Triazol-4-amine, 3-[[(3-bromophenyl)methyl]thio]-5-phenyl-
3-(3-Bromo-benzylsulfanyl)-5-phenyl-[1,2,4]triazol-4-ylamine3-[(3-Bromobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazol-4-amine #3-[(3-bromobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazol-4-ylamine3-{[(3-BROMOPHENYL)METHYL]SULFANYL}-5-PHENYL-4H-1,2,4-TRIAZOL-4-AMINE
Database identifiers
- CAS
405277-22-7
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 82 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Boiling point
- 567.4 · 567.4±52.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 1.25 · 1.25±0.10(Predicted)
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Compound notes
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