2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide

C17H24N4O2S — CID 51184033

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1n[nH]c(=O)n1CCC)c1ccccc1
InChIInChI=1S/C17H24N4O2S/c1-3-8-14(13-9-6-5-7-10-13)18-15(22)12-24-17-20-19-16(23)21(17)11-4-2/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyLFKGHTYJKXRKDW-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.73
Rot. Bonds9

About 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide (PubChem CID 51184033) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
PubChem CID51184033
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1n[nH]c(=O)n1CCC)c1ccccc1
InChIInChI=1S/C17H24N4O2S/c1-3-8-14(13-9-6-5-7-10-13)18-15(22)12-24-17-20-19-16(23)21(17)11-4-2/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyLFKGHTYJKXRKDW-UHFFFAOYSA-N
XLogP2.73
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,3-diphenylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29324382
N-[(1R)-1-(4-methylphenyl)propyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8624712
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630450
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630456
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42903209
methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 8580581
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524897
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26167663
3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 65016596
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8611830
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 17465036

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide (CID 51184033) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)CSc1n[nH]c(=O)n1CCC)c1ccccc1.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide?
The InChIKey is LFKGHTYJKXRKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-8-14(13-9-6-5-7-10-13)18-15(22)12-24-17-20-19-16(23)21(17)11-4-2/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide has a molecular weight of 348.47 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 51184033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).