3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine

C10H12N4OS — CID 2546016

IUPAC3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCOc2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4OS/c11-9-12-10(14-13-9)16-7-6-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14)
InChIKeyQBYLTEXOLMYYGL-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.56
Rot. Bonds5

About 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 2546016) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID2546016
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCOc2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4OS/c11-9-12-10(14-13-9)16-7-6-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14)
InChIKeyQBYLTEXOLMYYGL-UHFFFAOYSA-N
XLogP1.56
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine 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-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 2546016) is 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine is Nc1nc(SCCOc2ccccc2)n[nH]1.
What is the InChIKey of 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is QBYLTEXOLMYYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c11-9-12-10(14-13-9)16-7-6-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14).
What are the key properties of 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 236.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 2546016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).