methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate

C13H15N5O3 — CID 82990708

IUPACmethyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCCNC(=O)c1ccc(-n2cnc(C(=O)OC)n2)c(N)c1
InChIInChI=1S/C13H15N5O3/c1-3-15-12(19)8-4-5-10(9(14)6-8)18-7-16-11(17-18)13(20)21-2/h4-7H,3,14H2,1-2H3,(H,15,19)
InChIKeySKHUVNPPRYXURZ-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.39
Rot. Bonds4

About methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 82990708) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID82990708
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Namemethyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCCNC(=O)c1ccc(-n2cnc(C(=O)OC)n2)c(N)c1
InChIInChI=1S/C13H15N5O3/c1-3-15-12(19)8-4-5-10(9(14)6-8)18-7-16-11(17-18)13(20)21-2/h4-7H,3,14H2,1-2H3,(H,15,19)
InChIKeySKHUVNPPRYXURZ-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide
CID 82999641
3-amino-N-ethyl-4-(2-ethylimidazol-1-yl)benzamide
CID 82999412
3-amino-N-ethyl-4-(3,4,5-trimethylpyrazol-1-yl)benzamide
CID 82999488
3-amino-N-ethyl-4-[methoxy(methyl)amino]benzamide
CID 82999693
3-amino-N-ethyl-4-(4-ethylpiperazin-1-yl)benzamide
CID 83000329
4-amino-N-ethyl-3-(3-methylpyrazol-1-yl)benzamide
CID 63358993
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
3-amino-N-ethyl-4-(2-ethylpyrrolidin-1-yl)benzamide
CID 83000265
methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 62489860
4-amino-N-ethyl-3-(2-hydroxyethoxy)benzamide
CID 63358641
1-[2-amino-4-(ethylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 82989882

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 82990708) is methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate is CCNC(=O)c1ccc(-n2cnc(C(=O)OC)n2)c(N)c1.
What is the InChIKey of methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is SKHUVNPPRYXURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-15-12(19)8-4-5-10(9(14)6-8)18-7-16-11(17-18)13(20)21-2/h4-7H,3,14H2,1-2H3,(H,15,19).
What are the key properties of methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 289.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 82990708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).