N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide

C16H12BrFN4O — CID 97157338

IUPACN-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCN(C(=O)c1ncn(-c2ccccc2)n1)c1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN4O/c1-21(14-8-7-11(17)9-13(14)18)16(23)15-19-10-22(20-15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyUHUCBZZLASROTL-UHFFFAOYSA-N
MW375.20 g/mol
LogP3.45
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide

N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 97157338) has the molecular formula C16H12BrFN4O and a molecular weight of 375.20 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID97157338
Molecular FormulaC16H12BrFN4O
Molecular Weight375.20 g/mol
Exact Mass374.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCN(C(=O)c1ncn(-c2ccccc2)n1)c1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN4O/c1-21(14-8-7-11(17)9-13(14)18)16(23)15-19-10-22(20-15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyUHUCBZZLASROTL-UHFFFAOYSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-fluorophenyl)-N-methylquinoline-2-carboxamide
CID 95164015
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CID 84593484
N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide
CID 86886615
3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 120519981
N-(4-bromo-2-fluorophenyl)-N,4-dimethyl-3-pyridin-4-yloxybenzamide
CID 86954118
(4-bromo-2-fluorophenyl)-tert-butylcarbamic acid
CID 66589257
N-(4-bromo-2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 50772677
1-phenyl-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 2991256
N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide
CID 15944303
3-(4-bromo-2-fluorophenyl)-1-phenylpyrazol-4-amine
CID 83216844
N-(5-bromo-2-fluorophenyl)-N-methylacetamide
CID 115191064
3-(5-bromo-3-fluoro-2-pyridinyl)-1-phenylpyrazole-4-carbaldehyde
CID 114798117

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide (CID 97157338) is N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide is CN(C(=O)c1ncn(-c2ccccc2)n1)c1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is UHUCBZZLASROTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4O/c1-21(14-8-7-11(17)9-13(14)18)16(23)15-19-10-22(20-15)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 375.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 97157338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).