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

C21H17FN6O — CID 53123737

IUPAC1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(-n2nnc(C(=O)NCc3ccncc3)c2-c2ccncc2)ccc1F
InChIInChI=1S/C21H17FN6O/c1-14-12-17(2-3-18(14)22)28-20(16-6-10-24-11-7-16)19(26-27-28)21(29)25-13-15-4-8-23-9-5-15/h2-12H,13H2,1H3,(H,25,29)
InChIKeyAZAJBYXVZDHEBR-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.10
Rot. Bonds5

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

1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 53123737) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
PubChem CID53123737
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(-n2nnc(C(=O)NCc3ccncc3)c2-c2ccncc2)ccc1F
InChIInChI=1S/C21H17FN6O/c1-14-12-17(2-3-18(14)22)28-20(16-6-10-24-11-7-16)19(26-27-28)21(29)25-13-15-4-8-23-9-5-15/h2-12H,13H2,1H3,(H,25,29)
InChIKeyAZAJBYXVZDHEBR-UHFFFAOYSA-N
XLogP3.10
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727
1-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 45498528
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 45498531
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53125231
1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide
CID 50847426
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123694
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123619
[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53123656
N-[(2,4-difluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123691
N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53036920

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (CID 53123737) is 1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is Cc1cc(-n2nnc(C(=O)NCc3ccncc3)c2-c2ccncc2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is AZAJBYXVZDHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c1-14-12-17(2-3-18(14)22)28-20(16-6-10-24-11-7-16)19(26-27-28)21(29)25-13-15-4-8-23-9-5-15/h2-12H,13H2,1H3,(H,25,29).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 3.10, 5 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)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 53123737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).