3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone

C20H20N4O — CID 53489562

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
SMILESCc1cc(C)cc(-n2cc(C(=O)N3CCc4ccccc4C3)nn2)c1
InChIInChI=1S/C20H20N4O/c1-14-9-15(2)11-18(10-14)24-13-19(21-22-24)20(25)23-8-7-16-5-3-4-6-17(16)12-23/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyIOARLZYGOBRKBZ-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.08
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone (PubChem CID 53489562) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
PubChem CID53489562
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
SMILESCc1cc(C)cc(-n2cc(C(=O)N3CCc4ccccc4C3)nn2)c1
InChIInChI=1S/C20H20N4O/c1-14-9-15(2)11-18(10-14)24-13-19(21-22-24)20(25)23-8-7-16-5-3-4-6-17(16)12-23/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyIOARLZYGOBRKBZ-UHFFFAOYSA-N
XLogP3.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 30850391
3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
CID 109284060
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124
3,4-dihydro-1H-isoquinolin-2-yl(pyridazin-3-yl)methanone
CID 110852369
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
(5-amino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81319420
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylfuran-2-yl)methanone
CID 110852371
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone (CID 53489562) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone is Cc1cc(C)cc(-n2cc(C(=O)N3CCc4ccccc4C3)nn2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone?
The InChIKey is IOARLZYGOBRKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-14-9-15(2)11-18(10-14)24-13-19(21-22-24)20(25)23-8-7-16-5-3-4-6-17(16)12-23/h3-6,9-11,13H,7-8,12H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone has a molecular weight of 332.41 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 53489562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).