2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C12H15FN4O — CID 96663706

IUPAC2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCCOc1ccc(-c2n[nH]c(CCN)n2)cc1F
InChIInChI=1S/C12H15FN4O/c1-2-18-10-4-3-8(7-9(10)13)12-15-11(5-6-14)16-17-12/h3-4,7H,2,5-6,14H2,1H3,(H,15,16,17)
InChIKeyBYLDQWRTBOQOCI-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.51
Rot. Bonds5

About 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 96663706) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID96663706
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCCOc1ccc(-c2n[nH]c(CCN)n2)cc1F
InChIInChI=1S/C12H15FN4O/c1-2-18-10-4-3-8(7-9(10)13)12-15-11(5-6-14)16-17-12/h3-4,7H,2,5-6,14H2,1H3,(H,15,16,17)
InChIKeyBYLDQWRTBOQOCI-UHFFFAOYSA-N
XLogP1.51
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine 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 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 96663706) is 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine is CCOc1ccc(-c2n[nH]c(CCN)n2)cc1F.
What is the InChIKey of 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is BYLDQWRTBOQOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-2-18-10-4-3-8(7-9(10)13)12-15-11(5-6-14)16-17-12/h3-4,7H,2,5-6,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 250.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 96663706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).