3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one

C13H16F3N5O2 — CID 167945549

IUPAC3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCCCC(O)(Cn1cnc2c(nnn2C2CC2)c1=O)C(F)(F)F
InChIInChI=1S/C13H16F3N5O2/c1-2-5-12(23,13(14,15)16)6-20-7-17-10-9(11(20)22)18-19-21(10)8-3-4-8/h7-8,23H,2-6H2,1H3
InChIKeyOPPHTERIUYHXNK-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.42
Rot. Bonds5

About 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one

3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 167945549) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID167945549
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Name3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCCCC(O)(Cn1cnc2c(nnn2C2CC2)c1=O)C(F)(F)F
InChIInChI=1S/C13H16F3N5O2/c1-2-5-12(23,13(14,15)16)6-20-7-17-10-9(11(20)22)18-19-21(10)8-3-4-8/h7-8,23H,2-6H2,1H3
InChIKeyOPPHTERIUYHXNK-UHFFFAOYSA-N
XLogP1.42
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one (CID 167945549) is 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one is CCCC(O)(Cn1cnc2c(nnn2C2CC2)c1=O)C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OPPHTERIUYHXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2/c1-2-5-12(23,13(14,15)16)6-20-7-17-10-9(11(20)22)18-19-21(10)8-3-4-8/h7-8,23H,2-6H2,1H3.
What are the key properties of 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one?
3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 331.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 167945549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).