2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine

C18H28N4 — CID 69448633

IUPAC2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine
SMILESCCCCCCCn1nnc(-c2ccc(C)cc2)c1CCN
InChIInChI=1S/C18H28N4/c1-3-4-5-6-7-14-22-17(12-13-19)18(20-21-22)16-10-8-15(2)9-11-16/h8-11H,3-7,12-14,19H2,1-2H3
InChIKeyGLEDQTMOMSQULN-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.73
Rot. Bonds9

About 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine

2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine (PubChem CID 69448633) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine
PubChem CID69448633
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine
SMILESCCCCCCCn1nnc(-c2ccc(C)cc2)c1CCN
InChIInChI=1S/C18H28N4/c1-3-4-5-6-7-14-22-17(12-13-19)18(20-21-22)16-10-8-15(2)9-11-16/h8-11H,3-7,12-14,19H2,1-2H3
InChIKeyGLEDQTMOMSQULN-UHFFFAOYSA-N
XLogP3.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine 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 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine (CID 69448633) is 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine is CCCCCCCn1nnc(-c2ccc(C)cc2)c1CCN.
What is the InChIKey of 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine?
The InChIKey is GLEDQTMOMSQULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-3-4-5-6-7-14-22-17(12-13-19)18(20-21-22)16-10-8-15(2)9-11-16/h8-11H,3-7,12-14,19H2,1-2H3.
What are the key properties of 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine?
2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine has a molecular weight of 300.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 69448633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).