[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine

C11H19F3N4O — CID 103213762

IUPAC[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1CCOCC(F)(F)F
InChIInChI=1S/C11H19F3N4O/c1-8(2)6-18-9(16-17-10(18)5-15)3-4-19-7-11(12,13)14/h8H,3-7,15H2,1-2H3
InChIKeyYWVHRRXKFKFEHJ-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.51
Rot. Bonds7

About [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine

[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 103213762) has the molecular formula C11H19F3N4O and a molecular weight of 280.29 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID103213762
Molecular FormulaC11H19F3N4O
Molecular Weight280.29 g/mol
Exact Mass280.15
IUPAC Name[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1CCOCC(F)(F)F
InChIInChI=1S/C11H19F3N4O/c1-8(2)6-18-9(16-17-10(18)5-15)3-4-19-7-11(12,13)14/h8H,3-7,15H2,1-2H3
InChIKeyYWVHRRXKFKFEHJ-UHFFFAOYSA-N
XLogP1.51
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine 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-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (CID 103213762) is [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is CC(C)Cn1c(CN)nnc1CCOCC(F)(F)F.
What is the InChIKey of [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YWVHRRXKFKFEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O/c1-8(2)6-18-9(16-17-10(18)5-15)3-4-19-7-11(12,13)14/h8H,3-7,15H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 280.29 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103213762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).