5-(4-Bromobenzyl)-4H-1,2,4-triazol-3-amine
Basic information
- CAS
502685-91-8- Standard SMILES
Nc1n[nH]c(Cc2ccc(Br)cc2)n1- InChIKey
CTSHSORRMJZRRP-UHFFFAOYSA-N- Molecular formula
- C9H9BrN4
- Average molar mass
- 253.1 g/mol
- Monoisotopic mass
- 252.00106
Names & identifiers
- Preferred name
- 5-(4-Bromobenzyl)-4H-1,2,4-triazol-3-amine
- IUPAC
- 5-[(4-bromophenyl)methyl]-1H-1,2,4-triazol-3-amine
- English name
- 5-(4-Bromobenzyl)-4H-1,2,4-triazol-3-amine
- Molecular formula
- C9H9BrN4
- Molecular weight
- 253.1
Names & synonyms
502685-91-85-(4-BROMOBENZYL)-4H-1,2,4-TRIAZOL-3-AMINE5-[(4-bromophenyl)methyl]-1H-1,2,4-triazol-3-amineDTXSID00400788AKOS0105317331H-1,2,4-Triazol-5-amine, 3-[(4-bromophenyl)methyl]-
Database identifiers
- CAS
502685-91-8- PubChem CID
- 4201673
- DTXSID
DTXSID00400788
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Density
- 1.664 · 1.664
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Compound notes
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