1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide

C23H20FN5OS — CID 50847426

IUPAC1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide
SMILESCSc1ccc(CNC(=O)c2nnn(-c3ccc(F)c(C)c3)c2-c2ccccn2)cc1
InChIInChI=1S/C23H20FN5OS/c1-15-13-17(8-11-19(15)24)29-22(20-5-3-4-12-25-20)21(27-28-29)23(30)26-14-16-6-9-18(31-2)10-7-16/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeySXAUQMYJTYDPGH-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.43
Rot. Bonds6

About 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide

1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide (PubChem CID 50847426) has the molecular formula C23H20FN5OS and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide
PubChem CID50847426
Molecular FormulaC23H20FN5OS
Molecular Weight433.51 g/mol
Exact Mass433.14
IUPAC Name1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide
SMILESCSc1ccc(CNC(=O)c2nnn(-c3ccc(F)c(C)c3)c2-c2ccccn2)cc1
InChIInChI=1S/C23H20FN5OS/c1-15-13-17(8-11-19(15)24)29-22(20-5-3-4-12-25-20)21(27-28-29)23(30)26-14-16-6-9-18(31-2)10-7-16/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeySXAUQMYJTYDPGH-UHFFFAOYSA-N
XLogP4.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.43
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
N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125258
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53125231
1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 46858085
1-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 45498528
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-(4-fluoro-3-methylphenyl)-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 53332669
1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101254
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide (CID 50847426) is 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide is CSc1ccc(CNC(=O)c2nnn(-c3ccc(F)c(C)c3)c2-c2ccccn2)cc1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide?
The InChIKey is SXAUQMYJTYDPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS/c1-15-13-17(8-11-19(15)24)29-22(20-5-3-4-12-25-20)21(27-28-29)23(30)26-14-16-6-9-18(31-2)10-7-16/h3-13H,14H2,1-2H3,(H,26,30).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide?
1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 4.43, 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-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide is sourced from PubChem (CID 50847426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).