4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole

C11H9F2N3O3S — CID 126798682

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole
SMILESCS(=O)c1nncn1Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H9F2N3O3S/c1-20(17)10-15-14-6-16(10)5-7-2-3-8-9(4-7)19-11(12,13)18-8/h2-4,6H,5H2,1H3
InChIKeyMETRIKKWBBVIDH-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.39
Rot. Bonds3

About 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole (PubChem CID 126798682) has the molecular formula C11H9F2N3O3S and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole
PubChem CID126798682
Molecular FormulaC11H9F2N3O3S
Molecular Weight301.27 g/mol
Exact Mass301.03
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole
SMILESCS(=O)c1nncn1Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H9F2N3O3S/c1-20(17)10-15-14-6-16(10)5-7-2-3-8-9(4-7)19-11(12,13)18-8/h2-4,6H,5H2,1H3
InChIKeyMETRIKKWBBVIDH-UHFFFAOYSA-N
XLogP1.39
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole (CID 126798682) is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole is CS(=O)c1nncn1Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole?
The InChIKey is METRIKKWBBVIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3S/c1-20(17)10-15-14-6-16(10)5-7-2-3-8-9(4-7)19-11(12,13)18-8/h2-4,6H,5H2,1H3.
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole?
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole has a molecular weight of 301.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole is sourced from PubChem (CID 126798682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).