5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C17H12F3N3O2S — CID 22226761

IUPAC5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H12F3N3O2S/c1-26-12-5-3-11(4-6-12)23-15(21-16(22-23)17(18,19)20)10-2-7-13-14(8-10)25-9-24-13/h2-8H,9H2,1H3
InChIKeyLFOPFJSYDBCVON-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.40
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 22226761) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID22226761
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCSc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H12F3N3O2S/c1-26-12-5-3-11(4-6-12)23-15(21-16(22-23)17(18,19)20)10-2-7-13-14(8-10)25-9-24-13/h2-8H,9H2,1H3
InChIKeyLFOPFJSYDBCVON-UHFFFAOYSA-N
XLogP4.40
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 22226761) is 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is CSc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is LFOPFJSYDBCVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c1-26-12-5-3-11(4-6-12)23-15(21-16(22-23)17(18,19)20)10-2-7-13-14(8-10)25-9-24-13/h2-8H,9H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 379.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 22226761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).