5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid

C13H13ClN4O2 — CID 155250220

IUPAC5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CN1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C13H13ClN4O2/c14-10-2-1-9-6-18(4-3-8(9)5-10)7-11-12(13(19)20)16-17-15-11/h1-2,5H,3-4,6-7H2,(H,19,20)(H,15,16,17)
InChIKeyRPJMVYJFPAJRRW-UHFFFAOYSA-N
MW292.73 g/mol
LogP1.71
Rot. Bonds3

About 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid

5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid (PubChem CID 155250220) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid
PubChem CID155250220
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CN1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C13H13ClN4O2/c14-10-2-1-9-6-18(4-3-8(9)5-10)7-11-12(13(19)20)16-17-15-11/h1-2,5H,3-4,6-7H2,(H,19,20)(H,15,16,17)
InChIKeyRPJMVYJFPAJRRW-UHFFFAOYSA-N
XLogP1.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250219
6-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157144
N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
CID 166719135
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279824
6-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
CID 39122290
ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 15181465
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid
CID 155250683
6-chloro-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 110456922
4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid
CID 82164089
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146088530
ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate
CID 155422666
6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716721

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid (CID 155250220) is 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1CN1CCc2cc(Cl)ccc2C1.
What is the InChIKey of 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid?
The InChIKey is RPJMVYJFPAJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-10-2-1-9-6-18(4-3-8(9)5-10)7-11-12(13(19)20)16-17-15-11/h1-2,5H,3-4,6-7H2,(H,19,20)(H,15,16,17).
What are the key properties of 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid?
5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid has a molecular weight of 292.73 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).