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

C9H11N3O3S2 — CID 650210

IUPAC1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccco2)nc1SC
InChIInChI=1S/C9H11N3O3S2/c1-3-17(13,14)12-9(16-2)10-8(11-12)7-5-4-6-15-7/h4-6H,3H2,1-2H3
InChIKeyOPBUMFVQVOJGIF-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.46
Rot. Bonds4

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

1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 650210) has the molecular formula C9H11N3O3S2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID650210
Molecular FormulaC9H11N3O3S2
Molecular Weight273.34 g/mol
Exact Mass273.02
IUPAC Name1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccco2)nc1SC
InChIInChI=1S/C9H11N3O3S2/c1-3-17(13,14)12-9(16-2)10-8(11-12)7-5-4-6-15-7/h4-6H,3H2,1-2H3
InChIKeyOPBUMFVQVOJGIF-UHFFFAOYSA-N
XLogP1.46
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole (CID 650210) is 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole is CCS(=O)(=O)n1nc(-c2ccco2)nc1SC.
What is the InChIKey of 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is OPBUMFVQVOJGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S2/c1-3-17(13,14)12-9(16-2)10-8(11-12)7-5-4-6-15-7/h4-6H,3H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole?
1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 273.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 650210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).