3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole

C11H9F2N3O2S — CID 6463521

IUPAC3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SC(F)F)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C11H9F2N3O2S/c1-16-9(14-15-11(16)19-10(12)13)6-2-3-7-8(4-6)18-5-17-7/h2-4,10H,5H2,1H3
InChIKeyUSKUKFMTFBKEFT-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.53
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole

3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 6463521) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID6463521
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SC(F)F)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C11H9F2N3O2S/c1-16-9(14-15-11(16)19-10(12)13)6-2-3-7-8(4-6)18-5-17-7/h2-4,10H,5H2,1H3
InChIKeyUSKUKFMTFBKEFT-UHFFFAOYSA-N
XLogP2.53
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole (CID 6463521) is 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole is Cn1c(SC(F)F)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is USKUKFMTFBKEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c1-16-9(14-15-11(16)19-10(12)13)6-2-3-7-8(4-6)18-5-17-7/h2-4,10H,5H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole?
3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 285.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 6463521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).