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

C11H12N4O — CID 3064863

IUPAC2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=c1n(-c2ccccc2)nc2n1CCCN2
InChIInChI=1S/C11H12N4O/c16-11-14-8-4-7-12-10(14)13-15(11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKeyBPFSEBIEIJEKBD-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.85
Rot. Bonds1

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

2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 3064863) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID3064863
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=c1n(-c2ccccc2)nc2n1CCCN2
InChIInChI=1S/C11H12N4O/c16-11-14-8-4-7-12-10(14)13-15(11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKeyBPFSEBIEIJEKBD-UHFFFAOYSA-N
XLogP0.85
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 3064863) is 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is O=c1n(-c2ccccc2)nc2n1CCCN2.
What is the InChIKey of 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is BPFSEBIEIJEKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c16-11-14-8-4-7-12-10(14)13-15(11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13).
What are the key properties of 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 216.24 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 3064863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).