4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one

C12H13N5O — CID 16739357

IUPAC4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one
SMILES[H]/N=c1\c(=O)[nH]nc2n1CCN2c1ccc(C)cc1
InChIInChI=1S/C12H13N5O/c1-8-2-4-9(5-3-8)16-6-7-17-10(13)11(18)14-15-12(16)17/h2-5,13H,6-7H2,1H3,(H,14,18)/b13-10+
InChIKeyOMPSIMDUORVQQH-JLHYYAGUSA-N
MW243.27 g/mol
LogP0.51
Rot. Bonds1

About 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one

4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one (PubChem CID 16739357) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one.

Molecular Properties

Compound Name4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one
PubChem CID16739357
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one
SMILES[H]/N=c1\c(=O)[nH]nc2n1CCN2c1ccc(C)cc1
InChIInChI=1S/C12H13N5O/c1-8-2-4-9(5-3-8)16-6-7-17-10(13)11(18)14-15-12(16)17/h2-5,13H,6-7H2,1H3,(H,14,18)/b13-10+
InChIKeyOMPSIMDUORVQQH-JLHYYAGUSA-N
XLogP0.51
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one?
The IUPAC name of 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one (CID 16739357) is 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one.
What is the SMILES notation for 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one?
The canonical SMILES for 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one is [H]/N=c1\c(=O)[nH]nc2n1CCN2c1ccc(C)cc1.
What is the InChIKey of 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one?
The InChIKey is OMPSIMDUORVQQH-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H13N5O/c1-8-2-4-9(5-3-8)16-6-7-17-10(13)11(18)14-15-12(16)17/h2-5,13H,6-7H2,1H3,(H,14,18)/b13-10+.
What are the key properties of 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one?
4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one has a molecular weight of 243.27 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-8-(4-methylphenyl)-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazin-3-one is sourced from PubChem (CID 16739357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).