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

C18H16N4O2S — CID 7988732

IUPAC(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@@H]1Sc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C18H16N4O2S/c23-17-15(8-11-24-17)25-18-21-20-16(14-6-9-19-10-7-14)22(18)12-13-4-2-1-3-5-13/h1-7,9-10,15H,8,11-12H2/t15-/m0/s1
InChIKeyQDIGTIYCGAIUQE-HNNXBMFYSA-N
MW352.42 g/mol
LogP2.80
Rot. Bonds5

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

(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (PubChem CID 7988732) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
PubChem CID7988732
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@@H]1Sc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C18H16N4O2S/c23-17-15(8-11-24-17)25-18-21-20-16(14-6-9-19-10-7-14)22(18)12-13-4-2-1-3-5-13/h1-7,9-10,15H,8,11-12H2/t15-/m0/s1
InChIKeyQDIGTIYCGAIUQE-HNNXBMFYSA-N
XLogP2.80
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
(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
(3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
CID 975976
(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
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 94799292
3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 17448535
(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7988298

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The IUPAC name of (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (CID 7988732) is (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is O=C1OCC[C@@H]1Sc1nnc(-c2ccncc2)n1Cc1ccccc1.
What is the InChIKey of (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The InChIKey is QDIGTIYCGAIUQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-17-15(8-11-24-17)25-18-21-20-16(14-6-9-19-10-7-14)22(18)12-13-4-2-1-3-5-13/h1-7,9-10,15H,8,11-12H2/t15-/m0/s1.
What are the key properties of (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one has a molecular weight of 352.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 7988732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).