5-Amino-3-(4-bromophenyl)-N-methyl-1H-1,2,4-triazole-1-carbothioamide
Basic information
- CAS
168893-36-5- Standard SMILES
CNC(=S)n1nc(-c2ccc(Br)cc2)nc1N- InChIKey
DOWUQLXHQQIMRB-UHFFFAOYSA-N- Molecular formula
- C10H10BrN5S
- Average molar mass
- 312.19 g/mol
- Monoisotopic mass
- 310.98403
Names & identifiers
- Preferred name
- 5-Amino-3-(4-bromophenyl)-N-methyl-1H-1,2,4-triazole-1-carbothioamide
- IUPAC
- 5-amino-3-(4-bromophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
Names & synonyms
CHEMBL321291SCHEMBL9044356DTXSID5011570695-Amino-3-(4-bromophenyl)-N-methyl-1H-1,2,4-triazole-1-carbothioamide168893-36-5
Database identifiers
- CAS
168893-36-5- PubChem CID
- 9839740
- DTXSID
DTXSID501157069- ChEMBL
CHEMBL321291
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 282
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Compound notes
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