2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone

C9H13N3O2S — CID 104693610

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone
SMILESCn1ncnc1SCC(=O)C1CCOC1
InChIInChI=1S/C9H13N3O2S/c1-12-9(10-6-11-12)15-5-8(13)7-2-3-14-4-7/h6-7H,2-5H2,1H3
InChIKeyYFPDQAWQUKQJQW-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.51
Rot. Bonds4

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone (PubChem CID 104693610) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone
PubChem CID104693610
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone
SMILESCn1ncnc1SCC(=O)C1CCOC1
InChIInChI=1S/C9H13N3O2S/c1-12-9(10-6-11-12)15-5-8(13)7-2-3-14-4-7/h6-7H,2-5H2,1H3
InChIKeyYFPDQAWQUKQJQW-UHFFFAOYSA-N
XLogP0.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone (CID 104693610) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone is Cn1ncnc1SCC(=O)C1CCOC1.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone?
The InChIKey is YFPDQAWQUKQJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-12-9(10-6-11-12)15-5-8(13)7-2-3-14-4-7/h6-7H,2-5H2,1H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone has a molecular weight of 227.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104693610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).