3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one

C13H13N3O2S — CID 17440325

IUPAC3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESCn1c(SC2CCOC2=O)nnc1-c1ccccc1
InChIInChI=1S/C13H13N3O2S/c1-16-11(9-5-3-2-4-6-9)14-15-13(16)19-10-7-8-18-12(10)17/h2-6,10H,7-8H2,1H3
InChIKeyADRHKJDZZANDDS-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.89
Rot. Bonds3

About 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one

3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (PubChem CID 17440325) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
PubChem CID17440325
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESCn1c(SC2CCOC2=O)nnc1-c1ccccc1
InChIInChI=1S/C13H13N3O2S/c1-16-11(9-5-3-2-4-6-9)14-15-13(16)19-10-7-8-18-12(10)17/h2-6,10H,7-8H2,1H3
InChIKeyADRHKJDZZANDDS-UHFFFAOYSA-N
XLogP1.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
(3S)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7812958
(3S)-3-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7515781
(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 94799292
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
(3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 2496599
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (CID 17440325) is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is Cn1c(SC2CCOC2=O)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The InChIKey is ADRHKJDZZANDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-16-11(9-5-3-2-4-6-9)14-15-13(16)19-10-7-8-18-12(10)17/h2-6,10H,7-8H2,1H3.
What are the key properties of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one has a molecular weight of 275.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 17440325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).