ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate

C24H28N4O2 — CID 169400922

IUPACethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2c(c1)C(C)CC(C)(C)N2Cc1ccccc1
InChIInChI=1S/C24H28N4O2/c1-5-30-23(29)22-21(25-27-26-22)18-11-12-20-19(13-18)16(2)14-24(3,4)28(20)15-17-9-7-6-8-10-17/h6-13,16H,5,14-15H2,1-4H3,(H,25,26,27)
InChIKeyYQAARDQBNYOBJD-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.94
Rot. Bonds5

About ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate

ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate (PubChem CID 169400922) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate
PubChem CID169400922
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Nameethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2c(c1)C(C)CC(C)(C)N2Cc1ccccc1
InChIInChI=1S/C24H28N4O2/c1-5-30-23(29)22-21(25-27-26-22)18-11-12-20-19(13-18)16(2)14-24(3,4)28(20)15-17-9-7-6-8-10-17/h6-13,16H,5,14-15H2,1-4H3,(H,25,26,27)
InChIKeyYQAARDQBNYOBJD-UHFFFAOYSA-N
XLogP4.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
ethyl 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate
CID 169400109
[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 168533205
(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidenehydrazine
CID 168530631
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401628
5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599526
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
9-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 91670572
1-benzyl-7-chloro-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21498615

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate (CID 169400922) is ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc2c(c1)C(C)CC(C)(C)N2Cc1ccccc1.
What is the InChIKey of ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate?
The InChIKey is YQAARDQBNYOBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-5-30-23(29)22-21(25-27-26-22)18-11-12-20-19(13-18)16(2)14-24(3,4)28(20)15-17-9-7-6-8-10-17/h6-13,16H,5,14-15H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate?
ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).