1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile

C10H4BrF3N4 — CID 113326043

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(C(F)(F)F)cc2Br)n1
InChIInChI=1S/C10H4BrF3N4/c11-7-3-6(10(12,13)14)1-2-8(7)18-5-16-9(4-15)17-18/h1-3,5H
InChIKeyXVXUNFNZPIWJBG-UHFFFAOYSA-N
MW317.07 g/mol
LogP2.92
Rot. Bonds1

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile

1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 113326043) has the molecular formula C10H4BrF3N4 and a molecular weight of 317.07 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID113326043
Molecular FormulaC10H4BrF3N4
Molecular Weight317.07 g/mol
Exact Mass315.96
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(C(F)(F)F)cc2Br)n1
InChIInChI=1S/C10H4BrF3N4/c11-7-3-6(10(12,13)14)1-2-8(7)18-5-16-9(4-15)17-18/h1-3,5H
InChIKeyXVXUNFNZPIWJBG-UHFFFAOYSA-N
XLogP2.92
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.07
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-methylphenyl)-1H-1,2,3,4-tetrazole
CID 825627
1-(4-Bromo-2-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 2848121
2-Fluoro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
CID 21069837
2-Fluoro-4-(5-methyl-1,2,4-triazol-1-yl)benzonitrile
CID 21069840
1-(2-Fluoro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 42633756
3-(Difluoromethyl)-1-(4-methylphenyl)-1,2,4-triazole
CID 58152677
3-(Difluoromethyl)-1-(2-fluoro-4-methylphenyl)-1,2,4-triazole
CID 58152721
2-Bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
CID 58370539
1-(2-bromo-5-fluorophenyl)-5-methyl-1H-1,2,4-triazole
CID 58877845
3-fluoro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzonitrile
CID 66608502
1-(4-Ethyl-2-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 68442438
1-[4-(Trifluoromethyl)phenyl]-3-methyl-1H-1,2,4-triazole
CID 71747938

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile (CID 113326043) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc(C(F)(F)F)cc2Br)n1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is XVXUNFNZPIWJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N4/c11-7-3-6(10(12,13)14)1-2-8(7)18-5-16-9(4-15)17-18/h1-3,5H.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 317.07 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 113326043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).