3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

C17H23N3OS — CID 55875665

IUPAC3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESCC(C)CCOCCSc1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C17H23N3OS/c1-14(2)10-11-21-12-13-22-17-18-16(19-20-17)9-8-15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,18,19,20)/b9-8+
InChIKeyURLOWVSUGLLOHM-CMDGGOBGSA-N
MW317.46 g/mol
LogP4.13
Rot. Bonds9

About 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (PubChem CID 55875665) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
PubChem CID55875665
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESCC(C)CCOCCSc1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C17H23N3OS/c1-14(2)10-11-21-12-13-22-17-18-16(19-20-17)9-8-15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,18,19,20)/b9-8+
InChIKeyURLOWVSUGLLOHM-CMDGGOBGSA-N
XLogP4.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-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-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (CID 55875665) is 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is CC(C)CCOCCSc1n[nH]c(/C=C/c2ccccc2)n1.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The InChIKey is URLOWVSUGLLOHM-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-14(2)10-11-21-12-13-22-17-18-16(19-20-17)9-8-15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,18,19,20)/b9-8+.
What are the key properties of 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole has a molecular weight of 317.46 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 55875665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).