5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide

C10H6BrF3N4O — CID 169404858

IUPAC5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C10H6BrF3N4O/c11-6-4(2-1-3-5(6)10(12,13)14)7-8(9(15)19)17-18-16-7/h1-3H,(H2,15,19)(H,16,17,18)
InChIKeyDRYUHRSCZLPBGF-UHFFFAOYSA-N
MW335.08 g/mol
LogP2.35
Rot. Bonds2

About 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide

5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169404858) has the molecular formula C10H6BrF3N4O and a molecular weight of 335.08 g/mol. Its IUPAC name is 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
PubChem CID169404858
Molecular FormulaC10H6BrF3N4O
Molecular Weight335.08 g/mol
Exact Mass333.97
IUPAC Name5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C10H6BrF3N4O/c11-6-4(2-1-3-5(6)10(12,13)14)7-8(9(15)19)17-18-16-7/h1-3H,(H2,15,19)(H,16,17,18)
InChIKeyDRYUHRSCZLPBGF-UHFFFAOYSA-N
XLogP2.35
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404458
5-(2,3-dimethylphenyl)-2H-triazole-4-carboxamide
CID 169402107
5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169404863
5-[2,6-dichloro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402340
5-[2-fluoro-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402175
methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate
CID 169404868
5-(3-bromo-4-fluoro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169404864
5-(2-hydroxy-3-propan-2-ylphenyl)-2H-triazole-4-carboxamide
CID 169404898
5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxamide
CID 169403087
5-(2,4,5-trifluorophenyl)-2H-triazole-4-carboxamide
CID 169402152
5-[5-bromo-2-hydroxy-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404776
5-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169403044

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide (CID 169404858) is 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1cccc(C(F)(F)F)c1Br.
What is the InChIKey of 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is DRYUHRSCZLPBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N4O/c11-6-4(2-1-3-5(6)10(12,13)14)7-8(9(15)19)17-18-16-7/h1-3H,(H2,15,19)(H,16,17,18).
What are the key properties of 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 335.08 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).