1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C17H16FN5O — CID 46858085

IUPAC1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccccn3)c2C)cc1F
InChIInChI=1S/C17H16FN5O/c1-11-6-7-14(9-15(11)18)23-12(2)16(21-22-23)17(24)20-10-13-5-3-4-8-19-13/h3-9H,10H2,1-2H3,(H,20,24)
InChIKeyOKWBBJXBRBJCFV-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.35
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 46858085) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID46858085
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccccn3)c2C)cc1F
InChIInChI=1S/C17H16FN5O/c1-11-6-7-14(9-15(11)18)23-12(2)16(21-22-23)17(24)20-10-13-5-3-4-8-19-13/h3-9H,10H2,1-2H3,(H,20,24)
InChIKeyOKWBBJXBRBJCFV-UHFFFAOYSA-N
XLogP2.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858088
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
N-(3,4-dimethylphenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246289
1-(3-fluoro-4-methylphenyl)-N-(4-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246369
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
1-(3-fluorophenyl)-3,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42818134
1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858165
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 46858085) is 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCc3ccccn3)c2C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is OKWBBJXBRBJCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-11-6-7-14(9-15(11)18)23-12(2)16(21-22-23)17(24)20-10-13-5-3-4-8-19-13/h3-9H,10H2,1-2H3,(H,20,24).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 325.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 46858085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).