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

C15H12ClFN4 — CID 82568468

IUPAC3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(Cc3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C15H12ClFN4/c16-12-5-2-6-13(17)11(12)8-14-19-15(21-20-14)9-3-1-4-10(18)7-9/h1-7H,8,18H2,(H,19,20,21)
InChIKeyGTQCQNKLBSGNAP-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.44
Rot. Bonds3

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

3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568468) has the molecular formula C15H12ClFN4 and a molecular weight of 302.74 g/mol. Its IUPAC name is 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568468
Molecular FormulaC15H12ClFN4
Molecular Weight302.74 g/mol
Exact Mass302.07
IUPAC Name3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(Cc3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C15H12ClFN4/c16-12-5-2-6-13(17)11(12)8-14-19-15(21-20-14)9-3-1-4-10(18)7-9/h1-7H,8,18H2,(H,19,20,21)
InChIKeyGTQCQNKLBSGNAP-UHFFFAOYSA-N
XLogP3.44
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.44
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)methyl]-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)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568468) is 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(Cc3c(F)cccc3Cl)n2)c1.
What is the InChIKey of 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is GTQCQNKLBSGNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4/c16-12-5-2-6-13(17)11(12)8-14-19-15(21-20-14)9-3-1-4-10(18)7-9/h1-7H,8,18H2,(H,19,20,21).
What are the key properties of 3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
3-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 302.74 g/mol, XLogP of 3.44, 3 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)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).