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

C13H13N3O2S — CID 41042328

IUPAC(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nncn2-c2ccccc2)C(=O)O1
InChIInChI=1S/C13H13N3O2S/c1-9-7-11(12(17)18-9)19-13-15-14-8-16(13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11+/m1/s1
InChIKeyUUAJDPQOJDNGJG-KOLCDFICSA-N
MW275.33 g/mol
LogP2.06
Rot. Bonds3

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

(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (PubChem CID 41042328) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
PubChem CID41042328
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nncn2-c2ccccc2)C(=O)O1
InChIInChI=1S/C13H13N3O2S/c1-9-7-11(12(17)18-9)19-13-15-14-8-16(13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11+/m1/s1
InChIKeyUUAJDPQOJDNGJG-KOLCDFICSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (CID 41042328) is (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is C[C@@H]1C[C@H](Sc2nncn2-c2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The InChIKey is UUAJDPQOJDNGJG-KOLCDFICSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-7-11(12(17)18-9)19-13-15-14-8-16(13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one has a molecular weight of 275.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 41042328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).