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

C17H15N3O2S — CID 2947484

IUPAC3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2S/c1-20-16(13-7-8-14-15(9-13)22-11-21-14)18-19-17(20)23-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyKGFLKNRYBDXHNT-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.50
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole (PubChem CID 2947484) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole
PubChem CID2947484
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2S/c1-20-16(13-7-8-14-15(9-13)22-11-21-14)18-19-17(20)23-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyKGFLKNRYBDXHNT-UHFFFAOYSA-N
XLogP3.50
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole (CID 2947484) is 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole is Cn1c(SCc2ccccc2)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is KGFLKNRYBDXHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-20-16(13-7-8-14-15(9-13)22-11-21-14)18-19-17(20)23-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole?
3-(1,3-benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 325.39 g/mol, XLogP of 3.50, 4 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-benzylsulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 2947484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).