2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C19H19ClN4OS — CID 1314029

IUPAC2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H19ClN4OS/c1-12(2)13-7-9-14(10-8-13)21-17(25)11-26-19-22-18(23-24-19)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyXVPLBBRIMPKTDM-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.98
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 1314029) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID1314029
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H19ClN4OS/c1-12(2)13-7-9-14(10-8-13)21-17(25)11-26-19-22-18(23-24-19)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyXVPLBBRIMPKTDM-UHFFFAOYSA-N
XLogP4.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide
CID 684474
2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 2167462
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073586
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-N-(3-fluoro-4-methylphenyl)acetamide
CID 663151
2-{[5-(2-Chlorophenyl)-1H-1,2,4-triazol-3-YL]sulfanyl}-N-cyclohexylacetamide
CID 1086725
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(3,5-dimethylphenyl)acetamide
CID 662305
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(2,3-dimethylphenyl)acetamide
CID 662442
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(m-tolyl)acetamide
CID 662703
2-[4-amino-5-(2-methylphenyl)(1,2,4-triazol-3-ylthio)]-N-(4-chlorophenyl)aceta mide
CID 662764
N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 684784

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 1314029) is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is XVPLBBRIMPKTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-12(2)13-7-9-14(10-8-13)21-17(25)11-26-19-22-18(23-24-19)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 386.91 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 1314029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).