5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid

C12H12N4O2 — CID 155250683

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1N1CCc2ccccc2C1
InChIInChI=1S/C12H12N4O2/c17-12(18)10-11(14-15-13-10)16-6-5-8-3-1-2-4-9(8)7-16/h1-4H,5-7H2,(H,17,18)(H,13,14,15)
InChIKeyZFUYOZXQGXOUKX-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.07
Rot. Bonds2

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid (PubChem CID 155250683) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid
PubChem CID155250683
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1N1CCc2ccccc2C1
InChIInChI=1S/C12H12N4O2/c17-12(18)10-11(14-15-13-10)16-6-5-8-3-1-2-4-9(8)7-16/h1-4H,5-7H2,(H,17,18)(H,13,14,15)
InChIKeyZFUYOZXQGXOUKX-UHFFFAOYSA-N
XLogP1.07
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
5-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 82487874
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid
CID 42669944
5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952095
4-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine
CID 80749587
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101640
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-4-carboxamide
CID 117090539
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylquinazoline
CID 68722852
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid (CID 155250683) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1N1CCc2ccccc2C1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid?
The InChIKey is ZFUYOZXQGXOUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-12(18)10-11(14-15-13-10)16-6-5-8-3-1-2-4-9(8)7-16/h1-4H,5-7H2,(H,17,18)(H,13,14,15).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).