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

C9H9N3O2S — CID 2336421

IUPAC1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccco1
InChIInChI=1S/C9H9N3O2S/c1-12-6-10-11-9(12)15-5-7(13)8-3-2-4-14-8/h2-4,6H,5H2,1H3
InChIKeyVMKPTBLTFREALT-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.38
Rot. Bonds4

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

1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2336421) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2336421
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccco1
InChIInChI=1S/C9H9N3O2S/c1-12-6-10-11-9(12)15-5-7(13)8-3-2-4-14-8/h2-4,6H,5H2,1H3
InChIKeyVMKPTBLTFREALT-UHFFFAOYSA-N
XLogP1.38
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2336421) is 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VMKPTBLTFREALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-12-6-10-11-9(12)15-5-7(13)8-3-2-4-14-8/h2-4,6H,5H2,1H3.
What are the key properties of 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 223.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2336421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).