ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate

C19H21N7O5 — CID 71717342

IUPACethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(=O)Nc2cccc(-c3cn(CC(=O)OCC)nn3)c2)nn1
InChIInChI=1S/C19H21N7O5/c1-3-30-17(27)11-25-9-15(21-23-25)13-6-5-7-14(8-13)20-19(29)16-10-26(24-22-16)12-18(28)31-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,20,29)
InChIKeyKMLDGKYIZAJQLH-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.92
Rot. Bonds9

About ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate

ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate (PubChem CID 71717342) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
PubChem CID71717342
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(=O)Nc2cccc(-c3cn(CC(=O)OCC)nn3)c2)nn1
InChIInChI=1S/C19H21N7O5/c1-3-30-17(27)11-25-9-15(21-23-25)13-6-5-7-14(8-13)20-19(29)16-10-26(24-22-16)12-18(28)31-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,20,29)
InChIKeyKMLDGKYIZAJQLH-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-[3-[[1-(2-ethoxy-2-oxoethyl)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-(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
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
Ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate
CID 135372092
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
N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide
CID 56917114
2-[4-[4-[[1-(2-Acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate
CID 71716119

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate (CID 71717342) is ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(C(=O)Nc2cccc(-c3cn(CC(=O)OCC)nn3)c2)nn1.
What is the InChIKey of ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The InChIKey is KMLDGKYIZAJQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-3-30-17(27)11-25-9-15(21-23-25)13-6-5-7-14(8-13)20-19(29)16-10-26(24-22-16)12-18(28)31-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,20,29).
What are the key properties of ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)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-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 71717342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).