3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline

C14H10ClFN4 — CID 82569235

IUPAC3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C14H10ClFN4/c15-10-5-2-6-11(16)12(10)14-18-13(19-20-14)8-3-1-4-9(17)7-8/h1-7H,17H2,(H,18,19,20)
InChIKeyJKLHIEUQILFOTH-UHFFFAOYSA-N
MW288.71 g/mol
LogP3.51
Rot. Bonds2

About 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline

3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82569235) has the molecular formula C14H10ClFN4 and a molecular weight of 288.71 g/mol. Its IUPAC name is 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82569235
Molecular FormulaC14H10ClFN4
Molecular Weight288.71 g/mol
Exact Mass288.06
IUPAC Name3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C14H10ClFN4/c15-10-5-2-6-11(16)12(10)14-18-13(19-20-14)8-3-1-4-9(17)7-8/h1-7H,17H2,(H,18,19,20)
InChIKeyJKLHIEUQILFOTH-UHFFFAOYSA-N
XLogP3.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(2-chloro-6-fluorophenyl)-1H-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 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82569235) is 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(-c3c(F)cccc3Cl)n2)c1.
What is the InChIKey of 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is JKLHIEUQILFOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4/c15-10-5-2-6-11(16)12(10)14-18-13(19-20-14)8-3-1-4-9(17)7-8/h1-7H,17H2,(H,18,19,20).
What are the key properties of 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 288.71 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82569235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).