N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide

C21H17ClN4OS — CID 7888767

IUPACN-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(CSc3nnc4ccccn34)cc2)ccc1Cl
InChIInChI=1S/C21H17ClN4OS/c1-14-12-17(9-10-18(14)22)23-20(27)16-7-5-15(6-8-16)13-28-21-25-24-19-4-2-3-11-26(19)21/h2-12H,13H2,1H3,(H,23,27)
InChIKeyCFYVSMHIGLALOD-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.24
Rot. Bonds5

About N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide

N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide (PubChem CID 7888767) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide
PubChem CID7888767
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC NameN-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(CSc3nnc4ccccn34)cc2)ccc1Cl
InChIInChI=1S/C21H17ClN4OS/c1-14-12-17(9-10-18(14)22)23-20(27)16-7-5-15(6-8-16)13-28-21-25-24-19-4-2-3-11-26(19)21/h2-12H,13H2,1H3,(H,23,27)
InChIKeyCFYVSMHIGLALOD-UHFFFAOYSA-N
XLogP5.24
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide (CID 7888767) is N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide is Cc1cc(NC(=O)c2ccc(CSc3nnc4ccccn34)cc2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide?
The InChIKey is CFYVSMHIGLALOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-14-12-17(9-10-18(14)22)23-20(27)16-7-5-15(6-8-16)13-28-21-25-24-19-4-2-3-11-26(19)21/h2-12H,13H2,1H3,(H,23,27).
What are the key properties of N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide?
N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide has a molecular weight of 408.91 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 7888767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).