3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol

C13H18F3N5O — CID 56794959

IUPAC3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol
SMILESCCC(C)C(CO)Nc1cc(C)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C13H18F3N5O/c1-4-7(2)9(6-22)18-10-5-8(3)17-12-19-11(13(14,15)16)20-21(10)12/h5,7,9,18,22H,4,6H2,1-3H3
InChIKeyXZAOWAAHOQQURV-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.27
Rot. Bonds5

About 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol

3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol (PubChem CID 56794959) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol
PubChem CID56794959
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol
SMILESCCC(C)C(CO)Nc1cc(C)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C13H18F3N5O/c1-4-7(2)9(6-22)18-10-5-8(3)17-12-19-11(13(14,15)16)20-21(10)12/h5,7,9,18,22H,4,6H2,1-3H3
InChIKeyXZAOWAAHOQQURV-UHFFFAOYSA-N
XLogP2.27
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol?
The IUPAC name of 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol (CID 56794959) is 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol.
What is the SMILES notation for 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol?
The canonical SMILES for 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol is CCC(C)C(CO)Nc1cc(C)nc2nc(C(F)(F)F)nn12.
What is the InChIKey of 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol?
The InChIKey is XZAOWAAHOQQURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-4-7(2)9(6-22)18-10-5-8(3)17-12-19-11(13(14,15)16)20-21(10)12/h5,7,9,18,22H,4,6H2,1-3H3.
What are the key properties of 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol?
3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol has a molecular weight of 317.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentan-1-ol is sourced from PubChem (CID 56794959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).