1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide

C23H20FN5O2 — CID 53123727

IUPAC1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnn(-c3ccc(F)c(C)c3)c2-c2ccncc2)c1
InChIInChI=1S/C23H20FN5O2/c1-15-12-18(6-7-20(15)24)29-22(17-8-10-25-11-9-17)21(27-28-29)23(30)26-14-16-4-3-5-19(13-16)31-2/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyWCDSKORTQVHWQW-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide

1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 53123727) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID53123727
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnn(-c3ccc(F)c(C)c3)c2-c2ccncc2)c1
InChIInChI=1S/C23H20FN5O2/c1-15-12-18(6-7-20(15)24)29-22(17-8-10-25-11-9-17)21(27-28-29)23(30)26-14-16-4-3-5-19(13-16)31-2/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyWCDSKORTQVHWQW-UHFFFAOYSA-N
XLogP3.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 53123737
1-(3-methoxyphenyl)-N-[(4-propoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53332564
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123694
1-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 45498528
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 95091546
N-[(2,4-difluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123691
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332549
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53125231
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
N-[(3-ethoxyphenyl)methyl]-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 46858061
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123619

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide (CID 53123727) is 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide is COc1cccc(CNC(=O)c2nnn(-c3ccc(F)c(C)c3)c2-c2ccncc2)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is WCDSKORTQVHWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-15-12-18(6-7-20(15)24)29-22(17-8-10-25-11-9-17)21(27-28-29)23(30)26-14-16-4-3-5-19(13-16)31-2/h3-13H,14H2,1-2H3,(H,26,30).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 53123727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).