ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate

C13H15N5O3 — CID 17039293

IUPACethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(NC(C)=O)cc2)c1N
InChIInChI=1S/C13H15N5O3/c1-3-21-13(20)11-12(14)18(17-16-11)10-6-4-9(5-7-10)15-8(2)19/h4-7H,3,14H2,1-2H3,(H,15,19)
InChIKeyAJNLPZNFQDJEDZ-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.98
Rot. Bonds4

About ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate

ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate (PubChem CID 17039293) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
PubChem CID17039293
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Nameethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(NC(C)=O)cc2)c1N
InChIInChI=1S/C13H15N5O3/c1-3-21-13(20)11-12(14)18(17-16-11)10-6-4-9(5-7-10)15-8(2)19/h4-7H,3,14H2,1-2H3,(H,15,19)
InChIKeyAJNLPZNFQDJEDZ-UHFFFAOYSA-N
XLogP0.98
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
CID 17039291
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
CID 94939028
ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
ethyl 1-(4-acetamidophenyl)pyrazole-4-carboxylate
CID 155434676
ethyl 5-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)carbamoyl]pyrazole-3-carboxylate
CID 134090109

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate (CID 17039293) is ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(NC(C)=O)cc2)c1N.
What is the InChIKey of ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate?
The InChIKey is AJNLPZNFQDJEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-21-13(20)11-12(14)18(17-16-11)10-6-4-9(5-7-10)15-8(2)19/h4-7H,3,14H2,1-2H3,(H,15,19).
What are the key properties of ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate?
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate has a molecular weight of 289.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate is sourced from PubChem (CID 17039293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).