1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide

C15H14ClFN6O — CID 71998737

IUPAC1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cnn(C)c2)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C15H14ClFN6O/c1-9-14(15(24)18-6-10-7-19-22(2)8-10)20-21-23(9)13-4-3-11(16)5-12(13)17/h3-5,7-8H,6H2,1-2H3,(H,18,24)
InChIKeyNSIDAEIECXIHNX-UHFFFAOYSA-N
MW348.77 g/mol
LogP2.03
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide

1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide (PubChem CID 71998737) has the molecular formula C15H14ClFN6O and a molecular weight of 348.77 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
PubChem CID71998737
Molecular FormulaC15H14ClFN6O
Molecular Weight348.77 g/mol
Exact Mass348.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cnn(C)c2)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C15H14ClFN6O/c1-9-14(15(24)18-6-10-7-19-22(2)8-10)20-21-23(9)13-4-3-11(16)5-12(13)17/h3-5,7-8H,6H2,1-2H3,(H,18,24)
InChIKeyNSIDAEIECXIHNX-UHFFFAOYSA-N
XLogP2.03
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
CID 71999476
1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
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5-chloro-2-hydrazinyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 55051270
1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
CID 126773597
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107027466
1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide
CID 111697965
4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107027465
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 99696829
1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide
CID 99695383
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
4-chloro-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267927
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53333384

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide (CID 71998737) is 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide is Cc1c(C(=O)NCc2cnn(C)c2)nnn1-c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide?
The InChIKey is NSIDAEIECXIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN6O/c1-9-14(15(24)18-6-10-7-19-22(2)8-10)20-21-23(9)13-4-3-11(16)5-12(13)17/h3-5,7-8H,6H2,1-2H3,(H,18,24).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide?
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 348.77 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 71998737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).