N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C17H11ClFN5O — CID 9456229

IUPACN-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(C#N)c(Cl)c2)nn1-c1ccc(F)cc1
InChIInChI=1S/C17H11ClFN5O/c1-10-21-16(23-24(10)14-6-3-12(19)4-7-14)17(25)22-13-5-2-11(9-20)15(18)8-13/h2-8H,1H3,(H,22,25)
InChIKeyAKYHFKCURDFLAN-UHFFFAOYSA-N
MW355.76 g/mol
LogP3.49
Rot. Bonds3

About N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 9456229) has the molecular formula C17H11ClFN5O and a molecular weight of 355.76 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID9456229
Molecular FormulaC17H11ClFN5O
Molecular Weight355.76 g/mol
Exact Mass355.06
IUPAC NameN-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(C#N)c(Cl)c2)nn1-c1ccc(F)cc1
InChIInChI=1S/C17H11ClFN5O/c1-10-21-16(23-24(10)14-6-3-12(19)4-7-14)17(25)22-13-5-2-11(9-20)15(18)8-13/h2-8H,1H3,(H,22,25)
InChIKeyAKYHFKCURDFLAN-UHFFFAOYSA-N
XLogP3.49
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dichlorophenyl)-N-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 1473971
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CID 51246107
1-(4-fluorophenyl)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-1,2,4-triazole-3-carboxamide
CID 24509234
N-(3-chloro-4-cyanophenyl)-5-fluoro-2-methoxybenzamide
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1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 124786561
N-(2-fluoro-5-nitrophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55433917
1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide
CID 24509515
1-(4-fluorophenyl)-5-methyl-N-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 25333145
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849
N-(3,4-dimethylphenyl)-5-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692529
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 9456229) is N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(C#N)c(Cl)c2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is AKYHFKCURDFLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O/c1-10-21-16(23-24(10)14-6-3-12(19)4-7-14)17(25)22-13-5-2-11(9-20)15(18)8-13/h2-8H,1H3,(H,22,25).
What are the key properties of N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 355.76 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 9456229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).