ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate

C17H16N6O3 — CID 17039291

IUPACethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(NC(=O)c3ccncc3)cc2)c1N
InChIInChI=1S/C17H16N6O3/c1-2-26-17(25)14-15(18)23(22-21-14)13-5-3-12(4-6-13)20-16(24)11-7-9-19-10-8-11/h3-10H,2,18H2,1H3,(H,20,24)
InChIKeyPJYJRBNAFFUCLB-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.67
Rot. Bonds5

About ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate

ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate (PubChem CID 17039291) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
PubChem CID17039291
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Nameethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(NC(=O)c3ccncc3)cc2)c1N
InChIInChI=1S/C17H16N6O3/c1-2-26-17(25)14-15(18)23(22-21-14)13-5-3-12(4-6-13)20-16(24)11-7-9-19-10-8-11/h3-10H,2,18H2,1H3,(H,20,24)
InChIKeyPJYJRBNAFFUCLB-UHFFFAOYSA-N
XLogP1.67
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
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propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
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ethyl 5-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)carbamoyl]pyrazole-3-carboxylate
CID 134090109
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
N-(4-methylphenyl)pyridine-4-carboxamide;propane
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ethyl 5-amino-2-(pyridine-4-carbonylamino)-1,3-thiazole-4-carboxylate
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ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55651692
5-amino-N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)triazole-4-carboxamide
CID 17015793

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate (CID 17039291) is ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(NC(=O)c3ccncc3)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate?
The InChIKey is PJYJRBNAFFUCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-2-26-17(25)14-15(18)23(22-21-14)13-5-3-12(4-6-13)20-16(24)11-7-9-19-10-8-11/h3-10H,2,18H2,1H3,(H,20,24).
What are the key properties of ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate?
ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 17039291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).