2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol

C17H18F3N5O — CID 133384274

IUPAC2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol
SMILESCCCN(Cc1ccccc1O)c1cc(C)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C17H18F3N5O/c1-3-8-24(10-12-6-4-5-7-13(12)26)14-9-11(2)21-16-22-15(17(18,19)20)23-25(14)16/h4-7,9,26H,3,8,10H2,1-2H3
InChIKeyZNSOVVBXUKZDNF-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.57
Rot. Bonds5

About 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol

2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol (PubChem CID 133384274) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol
PubChem CID133384274
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol
SMILESCCCN(Cc1ccccc1O)c1cc(C)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C17H18F3N5O/c1-3-8-24(10-12-6-4-5-7-13(12)26)14-9-11(2)21-16-22-15(17(18,19)20)23-25(14)16/h4-7,9,26H,3,8,10H2,1-2H3
InChIKeyZNSOVVBXUKZDNF-UHFFFAOYSA-N
XLogP3.57
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol?
The IUPAC name of 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol (CID 133384274) is 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol.
What is the SMILES notation for 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol?
The canonical SMILES for 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol is CCCN(Cc1ccccc1O)c1cc(C)nc2nc(C(F)(F)F)nn12.
What is the InChIKey of 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol?
The InChIKey is ZNSOVVBXUKZDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-3-8-24(10-12-6-4-5-7-13(12)26)14-9-11(2)21-16-22-15(17(18,19)20)23-25(14)16/h4-7,9,26H,3,8,10H2,1-2H3.
What are the key properties of 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol?
2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol has a molecular weight of 365.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-propylamino]methyl]phenol is sourced from PubChem (CID 133384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).