4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione

C11H13N3OS — CID 17372455

IUPAC4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-n1c(C)n[nH]c1=S
InChIInChI=1S/C11H13N3OS/c1-3-15-10-7-5-4-6-9(10)14-8(2)12-13-11(14)16/h4-7H,3H2,1-2H3,(H,13,16)
InChIKeyDRHGXOJHZUFNNI-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.64
Rot. Bonds3

About 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione

4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 17372455) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID17372455
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-n1c(C)n[nH]c1=S
InChIInChI=1S/C11H13N3OS/c1-3-15-10-7-5-4-6-9(10)14-8(2)12-13-11(14)16/h4-7H,3H2,1-2H3,(H,13,16)
InChIKeyDRHGXOJHZUFNNI-UHFFFAOYSA-N
XLogP2.64
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione 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 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 17372455) is 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is CCOc1ccccc1-n1c(C)n[nH]c1=S.
What is the InChIKey of 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DRHGXOJHZUFNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-3-15-10-7-5-4-6-9(10)14-8(2)12-13-11(14)16/h4-7H,3H2,1-2H3,(H,13,16).
What are the key properties of 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 235.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).