2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

C11H12N4OS — CID 2875800

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCc1nc(SCC(=O)Nc2ccccc2)n[nH]1
InChIInChI=1S/C11H12N4OS/c1-8-12-11(15-14-8)17-7-10(16)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)(H,12,14,15)
InChIKeyIMNHWJJBKCNOSF-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.84
Rot. Bonds4

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 2875800) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID2875800
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCc1nc(SCC(=O)Nc2ccccc2)n[nH]1
InChIInChI=1S/C11H12N4OS/c1-8-12-11(15-14-8)17-7-10(16)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)(H,12,14,15)
InChIKeyIMNHWJJBKCNOSF-UHFFFAOYSA-N
XLogP1.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
N-(3-Amino-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 859409
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 969724
N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2096590
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2364876
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 5102802

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (CID 2875800) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is Cc1nc(SCC(=O)Nc2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is IMNHWJJBKCNOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-8-12-11(15-14-8)17-7-10(16)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)(H,12,14,15).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 248.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2875800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).