1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium

C16H14ClFN3+ — CID 91824710

IUPAC1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium
SMILESFc1ccc(C[n+]2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C16H14ClFN3/c17-16-4-2-1-3-14(16)10-21-12-20(11-19-21)9-13-5-7-15(18)8-6-13/h1-8,11-12H,9-10H2/q+1
InChIKeyYNJFOXYEEKFZDC-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.06
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium

1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium (PubChem CID 91824710) has the molecular formula C16H14ClFN3+ and a molecular weight of 302.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium
PubChem CID91824710
Molecular FormulaC16H14ClFN3+
Molecular Weight302.76 g/mol
Exact Mass302.09
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium
SMILESFc1ccc(C[n+]2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C16H14ClFN3/c17-16-4-2-1-3-14(16)10-21-12-20(11-19-21)9-13-5-7-15(18)8-6-13/h1-8,11-12H,9-10H2/q+1
InChIKeyYNJFOXYEEKFZDC-UHFFFAOYSA-N
XLogP3.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-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 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium (CID 91824710) is 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium is Fc1ccc(C[n+]2cnn(Cc3ccccc3Cl)c2)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium?
The InChIKey is YNJFOXYEEKFZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN3/c17-16-4-2-1-3-14(16)10-21-12-20(11-19-21)9-13-5-7-15(18)8-6-13/h1-8,11-12H,9-10H2/q+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium?
1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium has a molecular weight of 302.76 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 91824710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).