1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide

C16H12ClFN4O — CID 18152200

IUPAC1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H12ClFN4O/c17-12-6-7-14(13(18)8-12)19-16(23)15-10-22(21-20-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,23)
InChIKeyYHTYVKGDTUQFBT-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.37
Rot. Bonds4

About 1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide

1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide (PubChem CID 18152200) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is 1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
PubChem CID18152200
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC Name1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H12ClFN4O/c17-12-6-7-14(13(18)8-12)19-16(23)15-10-22(21-20-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,23)
InChIKeyYHTYVKGDTUQFBT-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-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-benzyl-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 18152232
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide
CID 31858779
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
1-benzyl-N-(2,3-dimethylphenyl)triazole-4-carboxamide
CID 18146607
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
CID 56666169
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 31760548
1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 31772694

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide (CID 18152200) is 1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide is O=C(Nc1ccc(Cl)cc1F)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide?
The InChIKey is YHTYVKGDTUQFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c17-12-6-7-14(13(18)8-12)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-(4-chloro-2-fluorophenyl)triazole-4-carboxamide?
1-benzyl-N-(4-chloro-2-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-(4-chloro-2-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 18152200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).