3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one

C10H17N3O2S — CID 62883784

IUPAC3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCC(=O)CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C10H17N3O2S/c1-3-5-8(14)7-16-10-12-11-9(15)13(10)6-4-2/h3-7H2,1-2H3,(H,11,15)
InChIKeySXGQLMOTBVEQSI-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.44
Rot. Bonds7

About 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one

3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62883784) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62883784
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCC(=O)CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C10H17N3O2S/c1-3-5-8(14)7-16-10-12-11-9(15)13(10)6-4-2/h3-7H2,1-2H3,(H,11,15)
InChIKeySXGQLMOTBVEQSI-UHFFFAOYSA-N
XLogP1.44
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 8628349
2,2-dimethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 65253430
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650383
3-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 60626446
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26167663
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 94782975
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 63630277

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 62883784) is 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCC(=O)CSc1n[nH]c(=O)n1CCC.
What is the InChIKey of 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is SXGQLMOTBVEQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-5-8(14)7-16-10-12-11-9(15)13(10)6-4-2/h3-7H2,1-2H3,(H,11,15).
What are the key properties of 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 243.33 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).