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

C7H12N4O — CID 142007591

IUPAC2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCN1CCCn2c1nn(C)c2=O
InChIInChI=1S/C7H12N4O/c1-9-4-3-5-11-6(9)8-10(2)7(11)12/h3-5H2,1-2H3
InChIKeyXGTDSQILWXWLHJ-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.58
Rot. Bonds

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

2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 142007591) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID142007591
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCN1CCCn2c1nn(C)c2=O
InChIInChI=1S/C7H12N4O/c1-9-4-3-5-11-6(9)8-10(2)7(11)12/h3-5H2,1-2H3
InChIKeyXGTDSQILWXWLHJ-UHFFFAOYSA-N
XLogP-0.58
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 142007591) is 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is CN1CCCn2c1nn(C)c2=O.
What is the InChIKey of 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is XGTDSQILWXWLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-9-4-3-5-11-6(9)8-10(2)7(11)12/h3-5H2,1-2H3.
What are the key properties of 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 168.20 g/mol, XLogP of -0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 142007591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).