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

C24H19N5OS — CID 25349299

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C24H19N5OS/c1-17-6-4-8-19(14-17)23-27-28-24(31)29(23)16-22(30)26-21-10-5-7-18(15-21)11-12-20-9-2-3-13-25-20/h2-10,13-15H,16H2,1H3,(H,26,30)(H,28,31)
InChIKeyMZUMXMDOHOXEHA-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.35
Rot. Bonds4

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

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide (PubChem CID 25349299) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
PubChem CID25349299
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C24H19N5OS/c1-17-6-4-8-19(14-17)23-27-28-24(31)29(23)16-22(30)26-21-10-5-7-18(15-21)11-12-20-9-2-3-13-25-20/h2-10,13-15H,16H2,1H3,(H,26,30)(H,28,31)
InChIKeyMZUMXMDOHOXEHA-UHFFFAOYSA-N
XLogP4.35
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide (CID 25349299) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(C#Cc3ccccn3)c2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The InChIKey is MZUMXMDOHOXEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-17-6-4-8-19(14-17)23-27-28-24(31)29(23)16-22(30)26-21-10-5-7-18(15-21)11-12-20-9-2-3-13-25-20/h2-10,13-15H,16H2,1H3,(H,26,30)(H,28,31).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide has a molecular weight of 425.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide is sourced from PubChem (CID 25349299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).