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

C12H9N3O3S — CID 977002

IUPACfuran-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)c1ccco1
InChIInChI=1S/C12H9N3O3S/c1-19-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-18-9/h2-7H,1H3
InChIKeyREZYNFOIWKOLBD-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.54
Rot. Bonds3

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

furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (PubChem CID 977002) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
PubChem CID977002
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Namefuran-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)c1ccco1
InChIInChI=1S/C12H9N3O3S/c1-19-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-18-9/h2-7H,1H3
InChIKeyREZYNFOIWKOLBD-UHFFFAOYSA-N
XLogP2.54
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (CID 977002) is furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone is CSc1nc(-c2ccco2)nn1C(=O)c1ccco1.
What is the InChIKey of furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The InChIKey is REZYNFOIWKOLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c1-19-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-18-9/h2-7H,1H3.
What are the key properties of furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone has a molecular weight of 275.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 977002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).