N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C24H23N5OS — CID 980270

IUPACN-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)c(C)c1
InChIInChI=1S/C24H23N5OS/c1-16-4-9-21(17(2)14-16)26-23(30)20-7-5-18(6-8-20)15-31-24-28-27-22(29(24)3)19-10-12-25-13-11-19/h4-14H,15H2,1-3H3,(H,26,30)
InChIKeyULYSGYDBUUCTIY-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.04
Rot. Bonds6

About N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 980270) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID980270
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC NameN-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)c(C)c1
InChIInChI=1S/C24H23N5OS/c1-16-4-9-21(17(2)14-16)26-23(30)20-7-5-18(6-8-20)15-31-24-28-27-22(29(24)3)19-10-12-25-13-11-19/h4-14H,15H2,1-3H3,(H,26,30)
InChIKeyULYSGYDBUUCTIY-UHFFFAOYSA-N
XLogP5.04
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 980270) is N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is ULYSGYDBUUCTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-16-4-9-21(17(2)14-16)26-23(30)20-7-5-18(6-8-20)15-31-24-28-27-22(29(24)3)19-10-12-25-13-11-19/h4-14H,15H2,1-3H3,(H,26,30).
What are the key properties of N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 429.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 980270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).