ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate

C19H21N7O5 — CID 71719156

IUPACethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(NC(=O)c3cn(CCOC(C)=O)nn3)cc2)nn1
InChIInChI=1S/C19H21N7O5/c1-3-30-18(28)12-26-10-16(21-24-26)14-4-6-15(7-5-14)20-19(29)17-11-25(23-22-17)8-9-31-13(2)27/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,29)
InChIKeyPEGUUWDYAZPQPX-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.92
Rot. Bonds9

About ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate

ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate (PubChem CID 71719156) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
PubChem CID71719156
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(NC(=O)c3cn(CCOC(C)=O)nn3)cc2)nn1
InChIInChI=1S/C19H21N7O5/c1-3-30-18(28)12-26-10-16(21-24-26)14-4-6-15(7-5-14)20-19(29)17-11-25(23-22-17)8-9-31-13(2)27/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,29)
InChIKeyPEGUUWDYAZPQPX-UHFFFAOYSA-N
XLogP0.92
TPSA143.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate with MolForge

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Related Compounds

ethyl 1-{[(4-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 3237719
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 650744
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 654312
Ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate
CID 3238495
1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide
CID 71719161
N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 162662613
Ethyl 1-[2-[2-[[2-(4-ethoxycarbonyltriazol-1-yl)acetyl]amino]anilino]-2-oxoethyl]triazole-4-carboxylate
CID 168280509
Ethyl 1-[2-[4-[[2-(4-ethoxycarbonyltriazol-1-yl)acetyl]amino]anilino]-2-oxoethyl]triazole-4-carboxylate
CID 168284517
1-cyclopropyl-N-(1-{1-[4-(morpholin-4-yl)phenyl]ethyl}azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219991
ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 3245114
methyl N-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}glycinate
CID 25454946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate (CID 71719156) is ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccc(NC(=O)c3cn(CCOC(C)=O)nn3)cc2)nn1.
What is the InChIKey of ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The InChIKey is PEGUUWDYAZPQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-3-30-18(28)12-26-10-16(21-24-26)14-4-6-15(7-5-14)20-19(29)17-11-25(23-22-17)8-9-31-13(2)27/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,29).
What are the key properties of ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate has a molecular weight of 427.42 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 71719156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).