[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone

C14H11N3O2S — CID 1088427

IUPAC[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIInChI=1S/C14H11N3O2S/c1-20-14-15-12(11-8-5-9-19-11)16-17(14)13(18)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyWHPLFFUAOTXPOV-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.95
Rot. Bonds3

About [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone

[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 1088427) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID1088427
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIInChI=1S/C14H11N3O2S/c1-20-14-15-12(11-8-5-9-19-11)16-17(14)13(18)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyWHPLFFUAOTXPOV-UHFFFAOYSA-N
XLogP2.95
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone (CID 1088427) is [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone is CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1.
What is the InChIKey of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is WHPLFFUAOTXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-20-14-15-12(11-8-5-9-19-11)16-17(14)13(18)10-6-3-2-4-7-10/h2-9H,1H3.
What are the key properties of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone?
[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 285.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 1088427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).