3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C9H13N3O3S — CID 17390723

IUPAC3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC2CCOC2=O)n[nH]c1=O
InChIInChI=1S/C9H13N3O3S/c1-2-4-12-8(14)10-11-9(12)16-6-3-5-15-7(6)13/h6H,2-5H2,1H3,(H,10,14)
InChIKeyCPEQVKQAKMKFHI-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.39
Rot. Bonds4

About 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 17390723) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID17390723
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC2CCOC2=O)n[nH]c1=O
InChIInChI=1S/C9H13N3O3S/c1-2-4-12-8(14)10-11-9(12)16-6-3-5-15-7(6)13/h6H,2-5H2,1H3,(H,10,14)
InChIKeyCPEQVKQAKMKFHI-UHFFFAOYSA-N
XLogP0.39
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-oxooxolan-3-yl)sulfanyl-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

3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 94865656
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996047
3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 42895521
(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 30103862
3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 95623142
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79644893
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-cyclopropyl-4-propyl-1H-1,2,4-triazol-5-one
CID 178200614
(3R)-3-ethylsulfanyloxolan-2-one
CID 124536280
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321
3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64737164
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 17390723) is 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC2CCOC2=O)n[nH]c1=O.
What is the InChIKey of 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is CPEQVKQAKMKFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-4-12-8(14)10-11-9(12)16-6-3-5-15-7(6)13/h6H,2-5H2,1H3,(H,10,14).
What are the key properties of 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 243.29 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17390723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).