4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline

C12H15FN4 — CID 62711248

IUPAC4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
SMILESCC(C)Cn1cnnc1-c1cc(N)ccc1F
InChIInChI=1S/C12H15FN4/c1-8(2)6-17-7-15-16-12(17)10-5-9(14)3-4-11(10)13/h3-5,7-8H,6,14H2,1-2H3
InChIKeyLDZSVSVZRVTWHL-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.32
Rot. Bonds3

About 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline

4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 62711248) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
PubChem CID62711248
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
SMILESCC(C)Cn1cnnc1-c1cc(N)ccc1F
InChIInChI=1S/C12H15FN4/c1-8(2)6-17-7-15-16-12(17)10-5-9(14)3-4-11(10)13/h3-5,7-8H,6,14H2,1-2H3
InChIKeyLDZSVSVZRVTWHL-UHFFFAOYSA-N
XLogP2.32
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline (CID 62711248) is 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline is CC(C)Cn1cnnc1-c1cc(N)ccc1F.
What is the InChIKey of 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is LDZSVSVZRVTWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-8(2)6-17-7-15-16-12(17)10-5-9(14)3-4-11(10)13/h3-5,7-8H,6,14H2,1-2H3.
What are the key properties of 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 234.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 62711248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).