4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline

C12H15FN4 — CID 62720704

IUPAC4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCC(C)c1nc(-c2cc(N)ccc2F)n(C)n1
InChIInChI=1S/C12H15FN4/c1-7(2)11-15-12(17(3)16-11)9-6-8(14)4-5-10(9)13/h4-7H,14H2,1-3H3
InChIKeyVSKHRHOTKPOVQQ-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.33
Rot. Bonds2

About 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline

4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 62720704) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID62720704
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCC(C)c1nc(-c2cc(N)ccc2F)n(C)n1
InChIInChI=1S/C12H15FN4/c1-7(2)11-15-12(17(3)16-11)9-6-8(14)4-5-10(9)13/h4-7H,14H2,1-3H3
InChIKeyVSKHRHOTKPOVQQ-UHFFFAOYSA-N
XLogP2.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)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-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline (CID 62720704) is 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline is CC(C)c1nc(-c2cc(N)ccc2F)n(C)n1.
What is the InChIKey of 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is VSKHRHOTKPOVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-7(2)11-15-12(17(3)16-11)9-6-8(14)4-5-10(9)13/h4-7H,14H2,1-3H3.
What are the key properties of 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline?
4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 234.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62720704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).