ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate

C24H21N5O4 — CID 71793943

IUPACethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)c1
InChIInChI=1S/C24H21N5O4/c1-3-33-24(31)16-9-8-10-17(15-16)26-23(30)21-22(18-11-6-7-14-25-18)29(28-27-21)19-12-4-5-13-20(19)32-2/h4-15H,3H2,1-2H3,(H,26,30)
InChIKeyHHASQLRUOCYPBC-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.77
Rot. Bonds7

About ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate

ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate (PubChem CID 71793943) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate
PubChem CID71793943
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Nameethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)c1
InChIInChI=1S/C24H21N5O4/c1-3-33-24(31)16-9-8-10-17(15-16)26-23(30)21-22(18-11-6-7-14-25-18)29(28-27-21)19-12-4-5-13-20(19)32-2/h4-15H,3H2,1-2H3,(H,26,30)
InChIKeyHHASQLRUOCYPBC-UHFFFAOYSA-N
XLogP3.77
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate (CID 71793943) is ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)c1.
What is the InChIKey of ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate?
The InChIKey is HHASQLRUOCYPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-3-33-24(31)16-9-8-10-17(15-16)26-23(30)21-22(18-11-6-7-14-25-18)29(28-27-21)19-12-4-5-13-20(19)32-2/h4-15H,3H2,1-2H3,(H,26,30).
What are the key properties of ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate?
ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate has a molecular weight of 443.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2-methoxyphenyl)-5-pyridin-2-yltriazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 71793943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).