[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate

C23H21ClN4O3 — CID 78903839

IUPAC[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)OC(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O3/c1-16(29)28-11-10-17-4-2-3-5-20(17)21(28)12-23(30)31-22(13-27-15-25-14-26-27)18-6-8-19(24)9-7-18/h2-11,14-15,21-22H,12-13H2,1H3
InChIKeyFPRBMVTXIKYMGL-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.18
Rot. Bonds6

About [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate (PubChem CID 78903839) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
PubChem CID78903839
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)OC(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O3/c1-16(29)28-11-10-17-4-2-3-5-20(17)21(28)12-23(30)31-22(13-27-15-25-14-26-27)18-6-8-19(24)9-7-18/h2-11,14-15,21-22H,12-13H2,1H3
InChIKeyFPRBMVTXIKYMGL-UHFFFAOYSA-N
XLogP4.18
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-chlorophenyl)propyl]acetamide
CID 51317725
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 55424573
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate
CID 71988177
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
CID 134693458
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9092893
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 78903841
[(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 99846179
(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 134012444
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-3-chlorobenzohydrazide
CID 9086679
2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78855597

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate (CID 78903839) is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate is CC(=O)N1C=Cc2ccccc2C1CC(=O)OC(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The InChIKey is FPRBMVTXIKYMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-16(29)28-11-10-17-4-2-3-5-20(17)21(28)12-23(30)31-22(13-27-15-25-14-26-27)18-6-8-19(24)9-7-18/h2-11,14-15,21-22H,12-13H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate has a molecular weight of 436.90 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 78903839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).