4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium

C13H18N3+ — CID 91885889

IUPAC4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium
SMILESCCCn1c[n+](CCc2ccccc2)cn1
InChIInChI=1S/C13H18N3/c1-2-9-16-12-15(11-14-16)10-8-13-6-4-3-5-7-13/h3-7,11-12H,2,8-10H2,1H3/q+1
InChIKeyKDGPBLQLJFHJQR-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.82
Rot. Bonds5

About 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium

4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium (PubChem CID 91885889) has the molecular formula C13H18N3+ and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium
PubChem CID91885889
Molecular FormulaC13H18N3+
Molecular Weight216.31 g/mol
Exact Mass216.15
IUPAC Name4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium
SMILESCCCn1c[n+](CCc2ccccc2)cn1
InChIInChI=1S/C13H18N3/c1-2-9-16-12-15(11-14-16)10-8-13-6-4-3-5-7-13/h3-7,11-12H,2,8-10H2,1H3/q+1
InChIKeyKDGPBLQLJFHJQR-UHFFFAOYSA-N
XLogP1.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium 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-phenylethyl)-1-propyl-1,2,4-triazol-4-ium?
The IUPAC name of 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium (CID 91885889) is 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium?
The canonical SMILES for 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium is CCCn1c[n+](CCc2ccccc2)cn1.
What is the InChIKey of 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium?
The InChIKey is KDGPBLQLJFHJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3/c1-2-9-16-12-15(11-14-16)10-8-13-6-4-3-5-7-13/h3-7,11-12H,2,8-10H2,1H3/q+1.
What are the key properties of 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium?
4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium has a molecular weight of 216.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 91885889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).