ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate

C19H18N6O3 — CID 82564040

IUPACethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc1nc(Nc3ccc(NC(C)=O)cc3)[nH]n12
InChIInChI=1S/C19H18N6O3/c1-3-28-17(27)12-4-9-16-15(10-12)22-19-23-18(24-25(16)19)21-14-7-5-13(6-8-14)20-11(2)26/h4-10H,3H2,1-2H3,(H,20,26)(H2,21,22,23,24)
InChIKeyRPWKCYIJZASKDB-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate

ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate (PubChem CID 82564040) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
PubChem CID82564040
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Nameethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc1nc(Nc3ccc(NC(C)=O)cc3)[nH]n12
InChIInChI=1S/C19H18N6O3/c1-3-28-17(27)12-4-9-16-15(10-12)22-19-23-18(24-25(16)19)21-14-7-5-13(6-8-14)20-11(2)26/h4-10H,3H2,1-2H3,(H,20,26)(H2,21,22,23,24)
InChIKeyRPWKCYIJZASKDB-UHFFFAOYSA-N
XLogP3.09
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564034
N-[4-[(6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]phenyl]acetamide
CID 82563585
ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564056
ethyl 2-(5-chloro-2-methylanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564033
N-[4-[(6-cyano-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]phenyl]acetamide
CID 82564153
N-[4-[[6-(1,3-thiazol-2-yl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl]amino]phenyl]acetamide
CID 82564102
2-[4-(trifluoromethyl)anilino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563979
ethyl 2-[(6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82563616
ethyl 2-[(6-bromo-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82564241
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4800585
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 2-[(6-cyano-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82564184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The IUPAC name of ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate (CID 82564040) is ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The canonical SMILES for ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)nc1nc(Nc3ccc(NC(C)=O)cc3)[nH]n12.
What is the InChIKey of ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The InChIKey is RPWKCYIJZASKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-3-28-17(27)12-4-9-16-15(10-12)22-19-23-18(24-25(16)19)21-14-7-5-13(6-8-14)20-11(2)26/h4-10H,3H2,1-2H3,(H,20,26)(H2,21,22,23,24).
What are the key properties of ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate is sourced from PubChem (CID 82564040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).