3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 17060534

IUPAC3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C)Oc2ccc(C)cc2C)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19)11(4)18-12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H,16,19)
InChIKeyQVXHWHPHCJWRNH-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.72
Rot. Bonds4

About 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 17060534) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID17060534
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C)Oc2ccc(C)cc2C)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19)11(4)18-12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H,16,19)
InChIKeyQVXHWHPHCJWRNH-UHFFFAOYSA-N
XLogP3.72
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-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 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 17060534) is 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(C(C)Oc2ccc(C)cc2C)n[nH]c1=S.
What is the InChIKey of 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QVXHWHPHCJWRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19)11(4)18-12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H,16,19).
What are the key properties of 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17060534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).