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

C16H21ClN4O2 — CID 54593676

IUPAC5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)O)nnn1-c1cccc2c1CCN(C(C)C)C2.Cl
InChIInChI=1S/C16H20N4O2.ClH/c1-10(2)19-8-7-13-12(9-19)5-4-6-14(13)20-11(3)15(16(21)22)17-18-20;/h4-6,10H,7-9H2,1-3H3,(H,21,22);1H
InChIKeyWJQAMQHQIYOGFC-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.46
Rot. Bonds3

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

5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride (PubChem CID 54593676) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
PubChem CID54593676
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)O)nnn1-c1cccc2c1CCN(C(C)C)C2.Cl
InChIInChI=1S/C16H20N4O2.ClH/c1-10(2)19-8-7-13-12(9-19)5-4-6-14(13)20-11(3)15(16(21)22)17-18-20;/h4-6,10H,7-9H2,1-3H3,(H,21,22);1H
InChIKeyWJQAMQHQIYOGFC-UHFFFAOYSA-N
XLogP2.46
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride (CID 54593676) is 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride is Cc1c(C(=O)O)nnn1-c1cccc2c1CCN(C(C)C)C2.Cl.
What is the InChIKey of 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride?
The InChIKey is WJQAMQHQIYOGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.ClH/c1-10(2)19-8-7-13-12(9-19)5-4-6-14(13)20-11(3)15(16(21)22)17-18-20;/h4-6,10H,7-9H2,1-3H3,(H,21,22);1H.
What are the key properties of 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride?
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 54593676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).