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

C19H21N7O5 — CID 71716119

IUPAC2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(CCOC(C)=O)nn3)cc2)nn1
InChIInChI=1S/C19H21N7O5/c1-13(27)30-9-7-25-11-17(21-23-25)15-3-5-16(6-4-15)20-19(29)18-12-26(24-22-18)8-10-31-14(2)28/h3-6,11-12H,7-10H2,1-2H3,(H,20,29)
InChIKeyIYXBBCCYKICJRV-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.92
Rot. Bonds9

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

2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate (PubChem CID 71716119) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate
PubChem CID71716119
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(CCOC(C)=O)nn3)cc2)nn1
InChIInChI=1S/C19H21N7O5/c1-13(27)30-9-7-25-11-17(21-23-25)15-3-5-16(6-4-15)20-19(29)18-12-26(24-22-18)8-10-31-14(2)28/h3-6,11-12H,7-10H2,1-2H3,(H,20,29)
InChIKeyIYXBBCCYKICJRV-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

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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-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (2-methoxy-ethyl)-amide
CID 3230990
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
1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]triazole-4-carboxamide
CID 162659709
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 162660202
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate (CID 71716119) is 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate is CC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(CCOC(C)=O)nn3)cc2)nn1.
What is the InChIKey of 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate?
The InChIKey is IYXBBCCYKICJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-13(27)30-9-7-25-11-17(21-23-25)15-3-5-16(6-4-15)20-19(29)18-12-26(24-22-18)8-10-31-14(2)28/h3-6,11-12H,7-10H2,1-2H3,(H,20,29).
What are the key properties of 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate?
2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl 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 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]ethyl acetate is sourced from PubChem (CID 71716119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).