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

C12H14N4O — CID 3078354

IUPAC2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccccc1-n1nc2n(c1=O)CCCN2
InChIInChI=1S/C12H14N4O/c1-9-5-2-3-6-10(9)16-12(17)15-8-4-7-13-11(15)14-16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
InChIKeyJUYNQPVLERWJRY-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.16
Rot. Bonds1

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

2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 3078354) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID3078354
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccccc1-n1nc2n(c1=O)CCCN2
InChIInChI=1S/C12H14N4O/c1-9-5-2-3-6-10(9)16-12(17)15-8-4-7-13-11(15)14-16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
InChIKeyJUYNQPVLERWJRY-UHFFFAOYSA-N
XLogP1.16
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 3078354) is 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1ccccc1-n1nc2n(c1=O)CCCN2.
What is the InChIKey of 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is JUYNQPVLERWJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9-5-2-3-6-10(9)16-12(17)15-8-4-7-13-11(15)14-16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14).
What are the key properties of 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 230.27 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 3078354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).