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

C10H11FN4OS — CID 63594319

IUPAC4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCCOc1cc(Sc2ncn[nH]2)c(N)cc1F
InChIInChI=1S/C10H11FN4OS/c1-2-16-8-4-9(7(12)3-6(8)11)17-10-13-5-14-15-10/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeyLFAYCJCWOZKYCD-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.08
Rot. Bonds4

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

4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 63594319) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID63594319
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCCOc1cc(Sc2ncn[nH]2)c(N)cc1F
InChIInChI=1S/C10H11FN4OS/c1-2-16-8-4-9(7(12)3-6(8)11)17-10-13-5-14-15-10/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeyLFAYCJCWOZKYCD-UHFFFAOYSA-N
XLogP2.08
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)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 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 63594319) is 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is CCOc1cc(Sc2ncn[nH]2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is LFAYCJCWOZKYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-2-16-8-4-9(7(12)3-6(8)11)17-10-13-5-14-15-10/h3-5H,2,12H2,1H3,(H,13,14,15).
What are the key properties of 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 254.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 63594319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).