3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C8H10N4O — CID 167462249

IUPAC3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(C)nnc2[nH]c1=O
InChIInChI=1S/C8H10N4O/c1-4-5(2)12-6(3)10-11-8(12)9-7(4)13/h1-3H3,(H,9,11,13)
InChIKeyPSFMYDDPGUSEOJ-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.34
Rot. Bonds

About 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462249) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462249
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(C)nnc2[nH]c1=O
InChIInChI=1S/C8H10N4O/c1-4-5(2)12-6(3)10-11-8(12)9-7(4)13/h1-3H3,(H,9,11,13)
InChIKeyPSFMYDDPGUSEOJ-UHFFFAOYSA-N
XLogP0.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462249) is 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1c(C)n2c(C)nnc2[nH]c1=O.
What is the InChIKey of 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is PSFMYDDPGUSEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-4-5(2)12-6(3)10-11-8(12)9-7(4)13/h1-3H3,(H,9,11,13).
What are the key properties of 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 178.19 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).