4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline

C14H11FN4 — CID 12676670

IUPAC4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncnn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C14H11FN4/c15-11-3-7-13(8-4-11)19-14(17-9-18-19)10-1-5-12(16)6-2-10/h1-9H,16H2
InChIKeyYGUXZMVCJOUNNB-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.66
Rot. Bonds2

About 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline

4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 12676670) has the molecular formula C14H11FN4 and a molecular weight of 254.27 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline
PubChem CID12676670
Molecular FormulaC14H11FN4
Molecular Weight254.27 g/mol
Exact Mass254.10
IUPAC Name4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncnn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C14H11FN4/c15-11-3-7-13(8-4-11)19-14(17-9-18-19)10-1-5-12(16)6-2-10/h1-9H,16H2
InChIKeyYGUXZMVCJOUNNB-UHFFFAOYSA-N
XLogP2.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline 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-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline (CID 12676670) is 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2ncnn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is YGUXZMVCJOUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4/c15-11-3-7-13(8-4-11)19-14(17-9-18-19)10-1-5-12(16)6-2-10/h1-9H,16H2.
What are the key properties of 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline?
4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 254.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 12676670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).