7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C13H9N5O2 — CID 102109169

IUPAC7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCc1ccccc1-c1nc2[nH][nH]c(=O)n2c(=O)c1C#N
InChIInChI=1S/C13H9N5O2/c1-7-4-2-3-5-8(7)10-9(6-14)11(19)18-12(15-10)16-17-13(18)20/h2-5H,1H3,(H,15,16)(H,17,20)
InChIKeyGSAOWNFMVFIVOX-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.56
Rot. Bonds1

About 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 102109169) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID102109169
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCc1ccccc1-c1nc2[nH][nH]c(=O)n2c(=O)c1C#N
InChIInChI=1S/C13H9N5O2/c1-7-4-2-3-5-8(7)10-9(6-14)11(19)18-12(15-10)16-17-13(18)20/h2-5H,1H3,(H,15,16)(H,17,20)
InChIKeyGSAOWNFMVFIVOX-UHFFFAOYSA-N
XLogP0.56
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 102109169) is 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is Cc1ccccc1-c1nc2[nH][nH]c(=O)n2c(=O)c1C#N.
What is the InChIKey of 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is GSAOWNFMVFIVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2/c1-7-4-2-3-5-8(7)10-9(6-14)11(19)18-12(15-10)16-17-13(18)20/h2-5H,1H3,(H,15,16)(H,17,20).
What are the key properties of 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 267.25 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 102109169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).