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

C19H16FN3O2S — CID 4881901

IUPAC3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H16FN3O2S/c20-15-8-6-14(7-9-15)17-21-22-19(26-16-10-11-25-18(16)24)23(17)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyHETHYCGAUNQQOJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.54
Rot. Bonds5

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

3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 4881901) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID4881901
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H16FN3O2S/c20-15-8-6-14(7-9-15)17-21-22-19(26-16-10-11-25-18(16)24)23(17)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyHETHYCGAUNQQOJ-UHFFFAOYSA-N
XLogP3.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Related Compounds

(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7988298
(3S)-3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2586244
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374
(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399379
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
CID 975976
(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 17448535

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 4881901) is 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCCC1Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is HETHYCGAUNQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c20-15-8-6-14(7-9-15)17-21-22-19(26-16-10-11-25-18(16)24)23(17)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2.
What are the key properties of 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 4881901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).