1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide

C23H20FN5O — CID 45498532

IUPAC1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccccc3F)c2-c2ccncc2)cc1C
InChIInChI=1S/C23H20FN5O/c1-15-7-8-19(13-16(15)2)29-22(17-9-11-25-12-10-17)21(27-28-29)23(30)26-14-18-5-3-4-6-20(18)24/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyAFODPQPQFQFBII-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.02
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide

1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 45498532) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID45498532
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccccc3F)c2-c2ccncc2)cc1C
InChIInChI=1S/C23H20FN5O/c1-15-7-8-19(13-16(15)2)29-22(17-9-11-25-12-10-17)21(27-28-29)23(30)26-14-18-5-3-4-6-20(18)24/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyAFODPQPQFQFBII-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

1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
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[2-[(3-Fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 44158791
[2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-yl-methanone
CID 44159021
[2-(3-Fluoro-2-methyl-benzyl)-6-methyl-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56665122
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389883
2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 86298751
2-pyridin-3-yl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 86305867
2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide
CID 86305871
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzamide
CID 117679407
2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzamide
CID 117679676
N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188592

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide (CID 45498532) is 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCc3ccccc3F)c2-c2ccncc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is AFODPQPQFQFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-15-7-8-19(13-16(15)2)29-22(17-9-11-25-12-10-17)21(27-28-29)23(30)26-14-18-5-3-4-6-20(18)24/h3-13H,14H2,1-2H3,(H,26,30).
What are the key properties of 1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
1-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-pyridin-4-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-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 45498532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).