3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine

C13H25FN4 — CID 107443796

IUPAC3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine
SMILESCC(C)Cn1ncnc1CC(F)C(CN)C(C)C
InChIInChI=1S/C13H25FN4/c1-9(2)7-18-13(16-8-17-18)5-12(14)11(6-15)10(3)4/h8-12H,5-7,15H2,1-4H3
InChIKeyHIKJWBOPHINZQG-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.05
Rot. Bonds7

About 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine

3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine (PubChem CID 107443796) has the molecular formula C13H25FN4 and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine
PubChem CID107443796
Molecular FormulaC13H25FN4
Molecular Weight256.37 g/mol
Exact Mass256.21
IUPAC Name3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine
SMILESCC(C)Cn1ncnc1CC(F)C(CN)C(C)C
InChIInChI=1S/C13H25FN4/c1-9(2)7-18-13(16-8-17-18)5-12(14)11(6-15)10(3)4/h8-12H,5-7,15H2,1-4H3
InChIKeyHIKJWBOPHINZQG-UHFFFAOYSA-N
XLogP2.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine 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-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine?
The IUPAC name of 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine (CID 107443796) is 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine is CC(C)Cn1ncnc1CC(F)C(CN)C(C)C.
What is the InChIKey of 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine?
The InChIKey is HIKJWBOPHINZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN4/c1-9(2)7-18-13(16-8-17-18)5-12(14)11(6-15)10(3)4/h8-12H,5-7,15H2,1-4H3.
What are the key properties of 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine?
3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine has a molecular weight of 256.37 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 107443796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).