1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide

C12H14F3N7O — CID 70788103

IUPAC1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)c2cn(CCN)nn2)n1
InChIInChI=1S/C12H14F3N7O/c1-7-4-9(12(13,14)15)19-10(18-7)5-17-11(23)8-6-22(3-2-16)21-20-8/h4,6H,2-3,5,16H2,1H3,(H,17,23)
InChIKeyXALUYIFLAWFGLT-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.28
Rot. Bonds5

About 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 70788103) has the molecular formula C12H14F3N7O and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID70788103
Molecular FormulaC12H14F3N7O
Molecular Weight329.29 g/mol
Exact Mass329.12
IUPAC Name1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)c2cn(CCN)nn2)n1
InChIInChI=1S/C12H14F3N7O/c1-7-4-9(12(13,14)15)19-10(18-7)5-17-11(23)8-6-22(3-2-16)21-20-8/h4,6H,2-3,5,16H2,1H3,(H,17,23)
InChIKeyXALUYIFLAWFGLT-UHFFFAOYSA-N
XLogP0.28
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide 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 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide (CID 70788103) is 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide is Cc1cc(C(F)(F)F)nc(CNC(=O)c2cn(CCN)nn2)n1.
What is the InChIKey of 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is XALUYIFLAWFGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7O/c1-7-4-9(12(13,14)15)19-10(18-7)5-17-11(23)8-6-22(3-2-16)21-20-8/h4,6H,2-3,5,16H2,1H3,(H,17,23).
What are the key properties of 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 329.29 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 70788103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).