N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H19N5OS — CID 1122650

IUPACN-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H19N5OS/c1-16-7-9-18(10-8-16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,24,28)
InChIKeyIZCPJRAKWSKLEB-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.37
Rot. Bonds6

About N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1122650) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1122650
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC NameN-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H19N5OS/c1-16-7-9-18(10-8-16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,24,28)
InChIKeyIZCPJRAKWSKLEB-UHFFFAOYSA-N
XLogP4.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1122650) is N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IZCPJRAKWSKLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-16-7-9-18(10-8-16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,24,28).
What are the key properties of N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 401.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1122650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).