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

C22H21N7O3 — CID 71717341

IUPACethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc(NC(=O)c3cn(Cc4ccccc4)nn3)c2)nn1
InChIInChI=1S/C22H21N7O3/c1-2-32-21(30)15-29-13-19(24-26-29)17-9-6-10-18(11-17)23-22(31)20-14-28(27-25-20)12-16-7-4-3-5-8-16/h3-11,13-14H,2,12,15H2,1H3,(H,23,31)
InChIKeyGQKHWQTYPAMFEA-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.40
Rot. Bonds8

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

ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate (PubChem CID 71717341) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate
PubChem CID71717341
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Nameethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc(NC(=O)c3cn(Cc4ccccc4)nn3)c2)nn1
InChIInChI=1S/C22H21N7O3/c1-2-32-21(30)15-29-13-19(24-26-29)17-9-6-10-18(11-17)23-22(31)20-14-28(27-25-20)12-16-7-4-3-5-8-16/h3-11,13-14H,2,12,15H2,1H3,(H,23,31)
InChIKeyGQKHWQTYPAMFEA-UHFFFAOYSA-N
XLogP2.40
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
1-benzyl-N-phenyltriazole-4-carboxamide
CID 16063411
1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide
CID 71719161
1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 18146602
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
ethyl (4R)-2-phenyl-3-[1-(2-phenylethyl)triazole-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 70697350
2-[4-[4-[[1-(2-Acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate
CID 71716119
2-[4-[[4-(1-Benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate
CID 71716745
Ethyl 2-[4-[[3-[1-(2-acetyloxyethyl)triazol-4-yl]phenyl]carbamoyl]triazol-1-yl]acetate
CID 71716746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate (CID 71717341) is ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cccc(NC(=O)c3cn(Cc4ccccc4)nn3)c2)nn1.
What is the InChIKey of ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate?
The InChIKey is GQKHWQTYPAMFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-2-32-21(30)15-29-13-19(24-26-29)17-9-6-10-18(11-17)23-22(31)20-14-28(27-25-20)12-16-7-4-3-5-8-16/h3-11,13-14H,2,12,15H2,1H3,(H,23,31).
What are the key properties of ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate?
ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate has a molecular weight of 431.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 71717341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).