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

C12H10ClN3O2S — CID 35989027

IUPAC(3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H10ClN3O2S/c13-8-3-1-7(2-4-8)10-14-12(16-15-10)19-9-5-6-18-11(9)17/h1-4,9H,5-6H2,(H,14,15,16)/t9-/m1/s1
InChIKeyGAZDGGGGVDLXCA-SECBINFHSA-N
MW295.75 g/mol
LogP2.53
Rot. Bonds3

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

(3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 35989027) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID35989027
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name(3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H10ClN3O2S/c13-8-3-1-7(2-4-8)10-14-12(16-15-10)19-9-5-6-18-11(9)17/h1-4,9H,5-6H2,(H,14,15,16)/t9-/m1/s1
InChIKeyGAZDGGGGVDLXCA-SECBINFHSA-N
XLogP2.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 35989027) is (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@H]1Sc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is GAZDGGGGVDLXCA-SECBINFHSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c13-8-3-1-7(2-4-8)10-14-12(16-15-10)19-9-5-6-18-11(9)17/h1-4,9H,5-6H2,(H,14,15,16)/t9-/m1/s1.
What are the key properties of (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 295.75 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 35989027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).