4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one

C15H19N3O3S — CID 95252684

IUPAC4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCOc2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C15H19N3O3S/c19-14-16-17-15(18(14)11-13-7-4-8-20-13)22-10-9-21-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,19)/t13-/m0/s1
InChIKeyWVMNVTZYXQQIOS-ZDUSSCGKSA-N
MW321.40 g/mol
LogP1.92
Rot. Bonds7

About 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one

4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 95252684) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID95252684
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCOc2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C15H19N3O3S/c19-14-16-17-15(18(14)11-13-7-4-8-20-13)22-10-9-21-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,19)/t13-/m0/s1
InChIKeyWVMNVTZYXQQIOS-ZDUSSCGKSA-N
XLogP1.92
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one (CID 95252684) is 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCCOc2ccccc2)n1C[C@@H]1CCCO1.
What is the InChIKey of 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WVMNVTZYXQQIOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-14-16-17-15(18(14)11-13-7-4-8-20-13)22-10-9-21-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,19)/t13-/m0/s1.
What are the key properties of 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one?
4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 321.40 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95252684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).