Basic information
- CAS
62507-60-2- Standard SMILES
O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1- InChIKey
JJNQLWRBOHFGIA-UHFFFAOYSA-N- Molecular formula
- C20H13BrN4O2
- Average molar mass
- 421.2 g/mol
- Monoisotopic mass
- 420.02219
Overview
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Names & identifiers
- Preferred name
- 3-(4-bromophenyl)-5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole
- IUPAC
- 3-(4-bromophenyl)-5-(4-nitrophenyl)-4-phenyl-1,2,4-triazole
- English name
- 3-(4-Bromo-phenyl)-5-(4-nitro-phenyl)-4-phenyl-4H-(1,2,4)triazole
- Molecular formula
- C20H13BrN4O2
- Molecular weight
- 421.25
Names & synonyms
62507-60-23-(4-bromophenyl)-5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole3-(4-bromophenyl)-5-(4-nitrophenyl)-4-phenyl-1,2,4-triazoleDTXSID603935864H-1,2,4-Triazole, 3-(4-bromophenyl)-5-(4-nitrophenyl)-4-phenyl-AKOS0243992113-(4-Bromo-phenyl)-5-(4-nitro-phenyl)-4-phenyl-4H-(1,2,4)triazole
Database identifiers
- CAS
62507-60-2- PubChem CID
- 3553643
- DTXSID
DTXSID60393586
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 76.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 495
Physicochemical properties
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 335 · H335-H319-H413-H315-H301
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H335-H319-H413-H315-H301
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
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Compound notes
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