4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one

C15H17N3O3S — CID 51141541

IUPAC4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C15H17N3O3S/c19-13(11-5-2-1-3-6-11)10-22-15-17-16-14(20)18(15)9-12-7-4-8-21-12/h1-3,5-6,12H,4,7-10H2,(H,16,20)
InChIKeyAUWDGAFFZDEJDH-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.73
Rot. Bonds6

About 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one

4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 51141541) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
PubChem CID51141541
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C15H17N3O3S/c19-13(11-5-2-1-3-6-11)10-22-15-17-16-14(20)18(15)9-12-7-4-8-21-12/h1-3,5-6,12H,4,7-10H2,(H,16,20)
InChIKeyAUWDGAFFZDEJDH-UHFFFAOYSA-N
XLogP1.73
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-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

2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 8935110
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 17402806
4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252684
4-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252685
2-[[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 8892140
3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9376204
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
N-cyclopropyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 51209563
3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
CID 55481238

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one (CID 51141541) is 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is AUWDGAFFZDEJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-13(11-5-2-1-3-6-11)10-22-15-17-16-14(20)18(15)9-12-7-4-8-21-12/h1-3,5-6,12H,4,7-10H2,(H,16,20).
What are the key properties of 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one?
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 319.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 51141541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).