4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline

C10H11FN4O — CID 63592890

IUPAC4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline
SMILESCCOc1cc(-n2cncn2)c(N)cc1F
InChIInChI=1S/C10H11FN4O/c1-2-16-10-4-9(8(12)3-7(10)11)15-6-13-5-14-15/h3-6H,2,12H2,1H3
InChIKeyIREAEGOLVOTGRO-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.39
Rot. Bonds3

About 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline

4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 63592890) has the molecular formula C10H11FN4O and a molecular weight of 222.22 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline
PubChem CID63592890
Molecular FormulaC10H11FN4O
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline
SMILESCCOc1cc(-n2cncn2)c(N)cc1F
InChIInChI=1S/C10H11FN4O/c1-2-16-10-4-9(8(12)3-7(10)11)15-6-13-5-14-15/h3-6H,2,12H2,1H3
InChIKeyIREAEGOLVOTGRO-UHFFFAOYSA-N
XLogP1.39
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline (CID 63592890) is 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline is CCOc1cc(-n2cncn2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is IREAEGOLVOTGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O/c1-2-16-10-4-9(8(12)3-7(10)11)15-6-13-5-14-15/h3-6H,2,12H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline?
4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 222.22 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 63592890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).