ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate

C12H13N5O3 — CID 82195352

IUPACethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(C(N)=O)cc2)c1N
InChIInChI=1S/C12H13N5O3/c1-2-20-12(19)9-10(13)17(16-15-9)8-5-3-7(4-6-8)11(14)18/h3-6H,2,13H2,1H3,(H2,14,18)
InChIKeyACDLBQZQBZRXJC-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.13
Rot. Bonds4

About ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate

ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate (PubChem CID 82195352) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
PubChem CID82195352
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Nameethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(C(N)=O)cc2)c1N
InChIInChI=1S/C12H13N5O3/c1-2-20-12(19)9-10(13)17(16-15-9)8-5-3-7(4-6-8)11(14)18/h3-6H,2,13H2,1H3,(H2,14,18)
InChIKeyACDLBQZQBZRXJC-UHFFFAOYSA-N
XLogP0.13
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
CID 17039291
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
5-amino-1-(4-fluorophenyl)triazole-4-carboxamide
CID 1460729

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate (CID 82195352) is ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(C(N)=O)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate?
The InChIKey is ACDLBQZQBZRXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-20-12(19)9-10(13)17(16-15-9)8-5-3-7(4-6-8)11(14)18/h3-6H,2,13H2,1H3,(H2,14,18).
What are the key properties of ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate?
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate has a molecular weight of 275.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 82195352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).