N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine

C12H22F3N5 — CID 62426808

IUPACN-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCN(CC)CC(F)(F)F)nn1
InChIInChI=1S/C12H22F3N5/c1-3-5-16-8-11-9-20(18-17-11)7-6-19(4-2)10-12(13,14)15/h9,16H,3-8,10H2,1-2H3
InChIKeyFVSXKHVARVBMLU-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.66
Rot. Bonds9

About N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 62426808) has the molecular formula C12H22F3N5 and a molecular weight of 293.34 g/mol. Its IUPAC name is N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID62426808
Molecular FormulaC12H22F3N5
Molecular Weight293.34 g/mol
Exact Mass293.18
IUPAC NameN-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCN(CC)CC(F)(F)F)nn1
InChIInChI=1S/C12H22F3N5/c1-3-5-16-8-11-9-20(18-17-11)7-6-19(4-2)10-12(13,14)15/h9,16H,3-8,10H2,1-2H3
InChIKeyFVSXKHVARVBMLU-UHFFFAOYSA-N
XLogP1.66
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine (CID 62426808) is N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCN(CC)CC(F)(F)F)nn1.
What is the InChIKey of N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is FVSXKHVARVBMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N5/c1-3-5-16-8-11-9-20(18-17-11)7-6-19(4-2)10-12(13,14)15/h9,16H,3-8,10H2,1-2H3.
What are the key properties of N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 293.34 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62426808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).