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

C19H17N3O2S — CID 42411442

IUPAC(3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H17N3O2S/c23-18-16(11-12-24-18)25-19-21-20-17(13-14-7-3-1-4-8-14)22(19)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
InChIKeyFSBKXDQMOZYIFO-MRXNPFEDSA-N
MW351.43 g/mol
LogP3.27
Rot. Bonds5

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

(3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (PubChem CID 42411442) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
PubChem CID42411442
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name(3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H17N3O2S/c23-18-16(11-12-24-18)25-19-21-20-17(13-14-7-3-1-4-8-14)22(19)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
InChIKeyFSBKXDQMOZYIFO-MRXNPFEDSA-N
XLogP3.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(3R)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40659730
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2464161
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(3S)-3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2586244
(3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
CID 975976
(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40937998
5-[(3R)-2-oxooxolan-3-yl]sulfanyl-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2545364
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (CID 42411442) is (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is O=C1OCC[C@H]1Sc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The InChIKey is FSBKXDQMOZYIFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N3O2S/c23-18-16(11-12-24-18)25-19-21-20-17(13-14-7-3-1-4-8-14)22(19)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1.
What are the key properties of (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
(3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one has a molecular weight of 351.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 42411442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).