3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

C11H13F3N6O — CID 70693098

IUPAC3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(C(F)(F)F)nc2c1nnn2CC1CCCCO1
InChIInChI=1S/C11H13F3N6O/c12-11(13,14)10-16-8(15)7-9(17-10)20(19-18-7)5-6-3-1-2-4-21-6/h6H,1-5H2,(H2,15,16,17)
InChIKeyREMXRXWOSHEMEB-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.39
Rot. Bonds2

About 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 70693098) has the molecular formula C11H13F3N6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID70693098
Molecular FormulaC11H13F3N6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(C(F)(F)F)nc2c1nnn2CC1CCCCO1
InChIInChI=1S/C11H13F3N6O/c12-11(13,14)10-16-8(15)7-9(17-10)20(19-18-7)5-6-3-1-2-4-21-6/h6H,1-5H2,(H2,15,16,17)
InChIKeyREMXRXWOSHEMEB-UHFFFAOYSA-N
XLogP1.39
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 70693098) is 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is Nc1nc(C(F)(F)F)nc2c1nnn2CC1CCCCO1.
What is the InChIKey of 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is REMXRXWOSHEMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O/c12-11(13,14)10-16-8(15)7-9(17-10)20(19-18-7)5-6-3-1-2-4-21-6/h6H,1-5H2,(H2,15,16,17).
What are the key properties of 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 302.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 70693098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).