1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide

C16H12ClFN4O — CID 18146618

IUPAC1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H12ClFN4O/c17-13-8-12(6-7-14(13)18)19-16(23)15-10-22(21-20-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,23)
InChIKeyIPCVZBXQICKRFM-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.37
Rot. Bonds4

About 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide

1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide (PubChem CID 18146618) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
PubChem CID18146618
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC Name1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H12ClFN4O/c17-13-8-12(6-7-14(13)18)19-16(23)15-10-22(21-20-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,23)
InChIKeyIPCVZBXQICKRFM-UHFFFAOYSA-N
XLogP3.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 31760548
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-benzyl-N-[4-bromo-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 24620815
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
1-benzyl-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 18152232
1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
CID 134046112
1-benzyl-N-[4-(sulfamoylmethyl)phenyl]triazole-4-carboxamide
CID 24684976
1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide
CID 86872730
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide (CID 18146618) is 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is IPCVZBXQICKRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c17-13-8-12(6-7-14(13)18)19-16(23)15-10-22(21-20-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,23).
What are the key properties of 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide?
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 330.75 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 18146618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).