3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone

C13H14N4O — CID 110691665

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1n[nH]nc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H14N4O/c1-9-12(15-16-14-9)13(18)17-7-6-10-4-2-3-5-11(10)8-17/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyUQIXFDOJCMUYDI-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.31
Rot. Bonds1

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

3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone (PubChem CID 110691665) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
PubChem CID110691665
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1n[nH]nc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H14N4O/c1-9-12(15-16-14-9)13(18)17-7-6-10-4-2-3-5-11(10)8-17/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyUQIXFDOJCMUYDI-UHFFFAOYSA-N
XLogP1.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 50929198
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
3,4-dihydro-1H-isoquinolin-2-yl-(4,5-dimethyl-1,2-oxazol-3-yl)methanone
CID 110852365
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid
CID 155250683
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136832021
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 728261
3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 5087204
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)methanone
CID 110648378
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 27659602

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone (CID 110691665) is 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone is Cc1n[nH]nc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone?
The InChIKey is UQIXFDOJCMUYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-12(15-16-14-9)13(18)17-7-6-10-4-2-3-5-11(10)8-17/h2-5H,6-8H2,1H3,(H,14,15,16).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone has a molecular weight of 242.28 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone is sourced from PubChem (CID 110691665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).