3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one

C13H14N4O — CID 135485469

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N2CCc3ccccc3C2)[nH]c1=O
InChIInChI=1S/C13H14N4O/c1-9-12(18)14-13(16-15-9)17-7-6-10-4-2-3-5-11(10)8-17/h2-5H,6-8H2,1H3,(H,14,16,18)
InChIKeyCDJXMBZQPMGPNN-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.04
Rot. Bonds1

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one

3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135485469) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135485469
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N2CCc3ccccc3C2)[nH]c1=O
InChIInChI=1S/C13H14N4O/c1-9-12(18)14-13(16-15-9)17-7-6-10-4-2-3-5-11(10)8-17/h2-5H,6-8H2,1H3,(H,14,16,18)
InChIKeyCDJXMBZQPMGPNN-UHFFFAOYSA-N
XLogP1.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2(1H)-isoquinolinyl)-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
CID 135399497
3-(4-benzyl-1-piperazinyl)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135399394
2-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methyl-5-pentylpyrimidin-4(3H)-one
CID 135476436
2-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methylpyrimidin-4(3H)-one
CID 135420385
7-(3-Methylbutyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665477
3-(3,4-dihydro-2(1H)-isoquinolinyl)-6-methyl-3-(methylsulfanyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 2793634
3-[(4-Fluorobenzyl)amino]-6-methyl-1,2,4-triazin-5-ol
CID 135445392
3-(benzylamino)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135453550
2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665790
11b-Methyl-1,2,3,6,7,11b-hexahydro-4h-pyrimido[2,1-a]isoquinolin-2-one
CID 129873434
3-(3,4-dihydroquinolin-1(2H)-yl)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135652972
4-Fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile
CID 164588387

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one (CID 135485469) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N2CCc3ccccc3C2)[nH]c1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is CDJXMBZQPMGPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-12(18)14-13(16-15-9)17-7-6-10-4-2-3-5-11(10)8-17/h2-5H,6-8H2,1H3,(H,14,16,18).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 242.28 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135485469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).