3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole

C8H9N3O3S2 — CID 828750

IUPAC3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole
SMILESCSc1nc(-c2ccco2)nn1S(C)(=O)=O
InChIInChI=1S/C8H9N3O3S2/c1-15-8-9-7(6-4-3-5-14-6)10-11(8)16(2,12)13/h3-5H,1-2H3
InChIKeyBBAJVLDHPYYRCW-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.07
Rot. Bonds3

About 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole

3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole (PubChem CID 828750) has the molecular formula C8H9N3O3S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole
PubChem CID828750
Molecular FormulaC8H9N3O3S2
Molecular Weight259.31 g/mol
Exact Mass259.01
IUPAC Name3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole
SMILESCSc1nc(-c2ccco2)nn1S(C)(=O)=O
InChIInChI=1S/C8H9N3O3S2/c1-15-8-9-7(6-4-3-5-14-6)10-11(8)16(2,12)13/h3-5H,1-2H3
InChIKeyBBAJVLDHPYYRCW-UHFFFAOYSA-N
XLogP1.07
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole (CID 828750) is 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole is CSc1nc(-c2ccco2)nn1S(C)(=O)=O.
What is the InChIKey of 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole?
The InChIKey is BBAJVLDHPYYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S2/c1-15-8-9-7(6-4-3-5-14-6)10-11(8)16(2,12)13/h3-5H,1-2H3.
What are the key properties of 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole?
3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole has a molecular weight of 259.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-methylsulfanyl-1-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 828750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).