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

C11H14F3N5O — CID 56788043

IUPAC2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol
SMILESCCC(C)(O)CNc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C11H14F3N5O/c1-3-10(2,20)5-15-8-4-7(11(12,13)14)18-9-16-6-17-19(8)9/h4,6,15,20H,3,5H2,1-2H3
InChIKeyDPSZRXZMIHGSGE-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.72
Rot. Bonds4

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

2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol (PubChem CID 56788043) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol
PubChem CID56788043
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol
SMILESCCC(C)(O)CNc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C11H14F3N5O/c1-3-10(2,20)5-15-8-4-7(11(12,13)14)18-9-16-6-17-19(8)9/h4,6,15,20H,3,5H2,1-2H3
InChIKeyDPSZRXZMIHGSGE-UHFFFAOYSA-N
XLogP1.72
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol?
The IUPAC name of 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol (CID 56788043) is 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol.
What is the SMILES notation for 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol?
The canonical SMILES for 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol is CCC(C)(O)CNc1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol?
The InChIKey is DPSZRXZMIHGSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O/c1-3-10(2,20)5-15-8-4-7(11(12,13)14)18-9-16-6-17-19(8)9/h4,6,15,20H,3,5H2,1-2H3.
What are the key properties of 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol?
2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol has a molecular weight of 289.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butan-2-ol is sourced from PubChem (CID 56788043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).