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

C16H12ClFN4O — CID 38955384

IUPACN-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)Nc3ccc(Cl)cc3F)nn2)cc1
InChIInChI=1S/C16H12ClFN4O/c1-10-2-5-12(6-3-10)22-9-15(20-21-22)16(23)19-14-7-4-11(17)8-13(14)18/h2-9H,1H3,(H,19,23)
InChIKeyRHJSCDXOBWXZJP-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.62
Rot. Bonds3

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

N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 38955384) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID38955384
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)Nc3ccc(Cl)cc3F)nn2)cc1
InChIInChI=1S/C16H12ClFN4O/c1-10-2-5-12(6-3-10)22-9-15(20-21-22)16(23)19-14-7-4-11(17)8-13(14)18/h2-9H,1H3,(H,19,23)
InChIKeyRHJSCDXOBWXZJP-UHFFFAOYSA-N
XLogP3.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38953471
N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 119041119
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38951839
N-(2-hydroxyphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 136929474
N-(5-chloro-2-methylphenyl)-1-(3-hydroxy-4-methylphenyl)triazole-4-carboxamide
CID 155591167
methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
CID 99587320
1-(4-methylphenyl)triazole-4-carbonyl chloride
CID 71320958
[5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate
CID 155591147
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
1-(4-fluoro-3-methylphenyl)-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 53332669
N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
CID 39088966
N-(4-chloro-2-fluorophenyl)-2-fluoro-5-methylbenzamide
CID 55083427

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide (CID 38955384) is N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)Nc3ccc(Cl)cc3F)nn2)cc1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is RHJSCDXOBWXZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c1-10-2-5-12(6-3-10)22-9-15(20-21-22)16(23)19-14-7-4-11(17)8-13(14)18/h2-9H,1H3,(H,19,23).
What are the key properties of N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide?
N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 330.75 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 38955384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).