N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C12H14F3N5O — CID 47990401

IUPACN-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)c1cc(NCC2CCCCO2)n2ncnc2n1
InChIInChI=1S/C12H14F3N5O/c13-12(14,15)9-5-10(20-11(19-9)17-7-18-20)16-6-8-3-1-2-4-21-8/h5,7-8,16H,1-4,6H2
InChIKeyZMGOKWZXBYUMEH-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.12
Rot. Bonds3

About N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 47990401) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID47990401
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC NameN-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)c1cc(NCC2CCCCO2)n2ncnc2n1
InChIInChI=1S/C12H14F3N5O/c13-12(14,15)9-5-10(20-11(19-9)17-7-18-20)16-6-8-3-1-2-4-21-8/h5,7-8,16H,1-4,6H2
InChIKeyZMGOKWZXBYUMEH-UHFFFAOYSA-N
XLogP2.12
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 47990401) is N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is FC(F)(F)c1cc(NCC2CCCCO2)n2ncnc2n1.
What is the InChIKey of N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZMGOKWZXBYUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c13-12(14,15)9-5-10(20-11(19-9)17-7-18-20)16-6-8-3-1-2-4-21-8/h5,7-8,16H,1-4,6H2.
What are the key properties of N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 301.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 47990401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).