3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline

C17H17FN4O — CID 94963342

IUPAC3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline
SMILESCc1cc(-c2cnnn2CCOc2cccc(N)c2)ccc1F
InChIInChI=1S/C17H17FN4O/c1-12-9-13(5-6-16(12)18)17-11-20-21-22(17)7-8-23-15-4-2-3-14(19)10-15/h2-6,9-11H,7-8,19H2,1H3
InChIKeyWWOUIPGFVNMSGC-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.05
Rot. Bonds5

About 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline

3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline (PubChem CID 94963342) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline.

Molecular Properties

Compound Name3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline
PubChem CID94963342
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline
SMILESCc1cc(-c2cnnn2CCOc2cccc(N)c2)ccc1F
InChIInChI=1S/C17H17FN4O/c1-12-9-13(5-6-16(12)18)17-11-20-21-22(17)7-8-23-15-4-2-3-14(19)10-15/h2-6,9-11H,7-8,19H2,1H3
InChIKeyWWOUIPGFVNMSGC-UHFFFAOYSA-N
XLogP3.05
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]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-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline?
The IUPAC name of 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline (CID 94963342) is 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline.
What is the SMILES notation for 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline?
The canonical SMILES for 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline is Cc1cc(-c2cnnn2CCOc2cccc(N)c2)ccc1F.
What is the InChIKey of 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline?
The InChIKey is WWOUIPGFVNMSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-12-9-13(5-6-16(12)18)17-11-20-21-22(17)7-8-23-15-4-2-3-14(19)10-15/h2-6,9-11H,7-8,19H2,1H3.
What are the key properties of 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline?
3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline has a molecular weight of 312.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline is sourced from PubChem (CID 94963342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).