3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline

C12H13FN4O — CID 154663034

IUPAC3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline
SMILESCOc1c(N)cc(F)cc1-c1ncn(C2CC2)n1
InChIInChI=1S/C12H13FN4O/c1-18-11-9(4-7(13)5-10(11)14)12-15-6-17(16-12)8-2-3-8/h4-6,8H,2-3,14H2,1H3
InChIKeySGBMMOYYJDWLOY-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.01
Rot. Bonds3

About 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline

3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline (PubChem CID 154663034) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline
PubChem CID154663034
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline
SMILESCOc1c(N)cc(F)cc1-c1ncn(C2CC2)n1
InChIInChI=1S/C12H13FN4O/c1-18-11-9(4-7(13)5-10(11)14)12-15-6-17(16-12)8-2-3-8/h4-6,8H,2-3,14H2,1H3
InChIKeySGBMMOYYJDWLOY-UHFFFAOYSA-N
XLogP2.01
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline 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-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline?
The IUPAC name of 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline (CID 154663034) is 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline.
What is the SMILES notation for 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline?
The canonical SMILES for 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline is COc1c(N)cc(F)cc1-c1ncn(C2CC2)n1.
What is the InChIKey of 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline?
The InChIKey is SGBMMOYYJDWLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-18-11-9(4-7(13)5-10(11)14)12-15-6-17(16-12)8-2-3-8/h4-6,8H,2-3,14H2,1H3.
What are the key properties of 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline?
3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline has a molecular weight of 248.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyaniline is sourced from PubChem (CID 154663034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).