methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate

C26H28N4O4 — CID 136959511

IUPACmethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)OC)cc4)ccc3OCC)nn12
InChIInChI=1S/C26H28N4O4/c1-5-7-22-27-16(3)23-25(31)28-24(29-30(22)23)20-15-18(10-13-21(20)34-6-2)14-17-8-11-19(12-9-17)26(32)33-4/h8-13,15H,5-7,14H2,1-4H3,(H,28,29,31)
InChIKeyRFHWLYDYYABMAL-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.12
Rot. Bonds8

About methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate

methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate (PubChem CID 136959511) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate
PubChem CID136959511
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Namemethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)OC)cc4)ccc3OCC)nn12
InChIInChI=1S/C26H28N4O4/c1-5-7-22-27-16(3)23-25(31)28-24(29-30(22)23)20-15-18(10-13-21(20)34-6-2)14-17-8-11-19(12-9-17)26(32)33-4/h8-13,15H,5-7,14H2,1-4H3,(H,28,29,31)
InChIKeyRFHWLYDYYABMAL-UHFFFAOYSA-N
XLogP4.12
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 143281992
N,2-dimethyl-2-(methylamino)propanamide;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;formaldehyde
CID 143281999
ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 135698337
2-(2-ethoxy-5-methoxysulfanylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane
CID 143782268
2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135698293
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
4-ethoxy-N-[2-(4-hydroxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707933
2-(2-ethoxy-4-methoxyphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135856735
4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]cyclohexane-1-carboxamide
CID 137136961
4-ethoxy-N-methyl-N-[2-(methylamino)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135906899
(2S)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-N,N-dimethylpropanamide
CID 135428687
4-ethoxy-N-(4-ethoxyphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707985

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate (CID 136959511) is methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)OC)cc4)ccc3OCC)nn12.
What is the InChIKey of methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate?
The InChIKey is RFHWLYDYYABMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-5-7-22-27-16(3)23-25(31)28-24(29-30(22)23)20-15-18(10-13-21(20)34-6-2)14-17-8-11-19(12-9-17)26(32)33-4/h8-13,15H,5-7,14H2,1-4H3,(H,28,29,31).
What are the key properties of methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate?
methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate has a molecular weight of 460.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate is sourced from PubChem (CID 136959511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).