ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C22H23N3O6 — CID 22222617

IUPACethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O6/c1-5-31-22(27)19-20(21(26)15-8-11-17(29-3)18(12-15)30-4)25(24-23-19)13-14-6-9-16(28-2)10-7-14/h6-12H,5,13H2,1-4H3
InChIKeyHFLJBGRYKIVLHA-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.76
Rot. Bonds9

About ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 22222617) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID22222617
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O6/c1-5-31-22(27)19-20(21(26)15-8-11-17(29-3)18(12-15)30-4)25(24-23-19)13-14-6-9-16(28-2)10-7-14/h6-12H,5,13H2,1-4H3
InChIKeyHFLJBGRYKIVLHA-UHFFFAOYSA-N
XLogP2.76
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 18697864
ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate
CID 18697796
ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 18937742
5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937579
ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
5-(4,5-dimethyl-2-nitrobenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937673
ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
CID 18937617
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 22222617) is ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is HFLJBGRYKIVLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-5-31-22(27)19-20(21(26)15-8-11-17(29-3)18(12-15)30-4)25(24-23-19)13-14-6-9-16(28-2)10-7-14/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 22222617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).