3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C13H14ClN3O2S — CID 60626368

IUPAC3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(C)C(=O)c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C13H14ClN3O2S/c1-3-17-12(19)15-16-13(17)20-8(2)11(18)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19)
InChIKeySGBAJKNPLGMHAD-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.61
Rot. Bonds5

About 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 60626368) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID60626368
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(C)C(=O)c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C13H14ClN3O2S/c1-3-17-12(19)15-16-13(17)20-8(2)11(18)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19)
InChIKeySGBAJKNPLGMHAD-UHFFFAOYSA-N
XLogP2.61
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 60626368) is 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC(C)C(=O)c2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is SGBAJKNPLGMHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-3-17-12(19)15-16-13(17)20-8(2)11(18)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19).
What are the key properties of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 311.79 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).