3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole

C11H13N3S — CID 724552

IUPAC3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C11H13N3S/c1-2-10-12-11(14-13-10)15-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)
InChIKeyAJADTUDMQIKBRU-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.66
Rot. Bonds4

About 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole

3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole (PubChem CID 724552) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole
PubChem CID724552
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C11H13N3S/c1-2-10-12-11(14-13-10)15-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)
InChIKeyAJADTUDMQIKBRU-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzylsulfanyl-5-ethyl-1H-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-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole (CID 724552) is 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole is CCc1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole?
The InChIKey is AJADTUDMQIKBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-10-12-11(14-13-10)15-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14).
What are the key properties of 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole?
3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole has a molecular weight of 219.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 724552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).