3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C13H13N3O3S — CID 2997528

IUPAC3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCOc1ccccc1-n1cnnc1SC1CCOC1=O
InChIInChI=1S/C13H13N3O3S/c1-18-10-5-3-2-4-9(10)16-8-14-15-13(16)20-11-6-7-19-12(11)17/h2-5,8,11H,6-7H2,1H3
InChIKeyGCRYGHRVMRCVOH-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.68
Rot. Bonds4

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

3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 2997528) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID2997528
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCOc1ccccc1-n1cnnc1SC1CCOC1=O
InChIInChI=1S/C13H13N3O3S/c1-18-10-5-3-2-4-9(10)16-8-14-15-13(16)20-11-6-7-19-12(11)17/h2-5,8,11H,6-7H2,1H3
InChIKeyGCRYGHRVMRCVOH-UHFFFAOYSA-N
XLogP1.68
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 2997528) is 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is COc1ccccc1-n1cnnc1SC1CCOC1=O.
What is the InChIKey of 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is GCRYGHRVMRCVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-18-10-5-3-2-4-9(10)16-8-14-15-13(16)20-11-6-7-19-12(11)17/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 291.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 2997528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).