1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide

C23H20FN5O — CID 53125231

IUPAC1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccc(F)cc3)c2-c2cccnc2)cc1C
InChIInChI=1S/C23H20FN5O/c1-15-5-10-20(12-16(15)2)29-22(18-4-3-11-25-14-18)21(27-28-29)23(30)26-13-17-6-8-19(24)9-7-17/h3-12,14H,13H2,1-2H3,(H,26,30)
InChIKeyFLYLSENYKVVKFL-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.02
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide

1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide (PubChem CID 53125231) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
PubChem CID53125231
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccc(F)cc3)c2-c2cccnc2)cc1C
InChIInChI=1S/C23H20FN5O/c1-15-5-10-20(12-16(15)2)29-22(18-4-3-11-25-14-18)21(27-28-29)23(30)26-13-17-6-8-19(24)9-7-17/h3-12,14H,13H2,1-2H3,(H,26,30)
InChIKeyFLYLSENYKVVKFL-UHFFFAOYSA-N
XLogP4.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141
1-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 45498528
N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125258
N-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125173
1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 53123737
1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332549
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 45498531
N-(2,4-difluorophenyl)-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125169
1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332449
N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53332540
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide (CID 53125231) is 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCc3ccc(F)cc3)c2-c2cccnc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The InChIKey is FLYLSENYKVVKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-15-5-10-20(12-16(15)2)29-22(18-4-3-11-25-14-18)21(27-28-29)23(30)26-13-17-6-8-19(24)9-7-17/h3-12,14H,13H2,1-2H3,(H,26,30).
What are the key properties of 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 53125231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).