3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one

C9H13N5O — CID 170237895

IUPAC3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCC(C)n1nnc2c(=O)[nH]cnc21
InChIInChI=1S/C9H13N5O/c1-3-4-6(2)14-8-7(12-13-14)9(15)11-5-10-8/h5-6H,3-4H2,1-2H3,(H,10,11,15)
InChIKeyNWOKNCZLCQDBJQ-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.88
Rot. Bonds3

About 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one

3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 170237895) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID170237895
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCC(C)n1nnc2c(=O)[nH]cnc21
InChIInChI=1S/C9H13N5O/c1-3-4-6(2)14-8-7(12-13-14)9(15)11-5-10-8/h5-6H,3-4H2,1-2H3,(H,10,11,15)
InChIKeyNWOKNCZLCQDBJQ-UHFFFAOYSA-N
XLogP0.88
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 170237895) is 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one is CCCC(C)n1nnc2c(=O)[nH]cnc21.
What is the InChIKey of 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NWOKNCZLCQDBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-3-4-6(2)14-8-7(12-13-14)9(15)11-5-10-8/h5-6H,3-4H2,1-2H3,(H,10,11,15).
What are the key properties of 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 207.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 170237895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).