3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole

C15H19N3OS — CID 3168424

IUPAC3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2)n1CC1CCCO1
InChIInChI=1S/C15H19N3OS/c1-12-16-17-15(18(12)10-14-8-5-9-19-14)20-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyBGAVSWNUQGDIIY-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.06
Rot. Bonds5

About 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole

3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole (PubChem CID 3168424) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
PubChem CID3168424
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2)n1CC1CCCO1
InChIInChI=1S/C15H19N3OS/c1-12-16-17-15(18(12)10-14-8-5-9-19-14)20-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyBGAVSWNUQGDIIY-UHFFFAOYSA-N
XLogP3.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-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-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole (CID 3168424) is 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole is Cc1nnc(SCc2ccccc2)n1CC1CCCO1.
What is the InChIKey of 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is BGAVSWNUQGDIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-12-16-17-15(18(12)10-14-8-5-9-19-14)20-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole?
3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 289.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 3168424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).