methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate

C12H13N5O3 — CID 4610938

IUPACmethyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N
InChIInChI=1S/C12H13N5O3/c1-20-12(19)10-11(13)17(16-15-10)7-9(18)14-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H,14,18)
InChIKeyVIGVRPXASDCTPU-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.29
Rot. Bonds4

About methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate

methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate (PubChem CID 4610938) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
PubChem CID4610938
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Namemethyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N
InChIInChI=1S/C12H13N5O3/c1-20-12(19)10-11(13)17(16-15-10)7-9(18)14-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H,14,18)
InChIKeyVIGVRPXASDCTPU-UHFFFAOYSA-N
XLogP0.29
TPSA112.13 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 ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
CID 22423731
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-ethylphenyl)triazole-4-carboxamide
CID 50927865
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853607
5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 3240122
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate
CID 112707356
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208144
5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7180002
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate (CID 4610938) is methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate is COC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N.
What is the InChIKey of methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate?
The InChIKey is VIGVRPXASDCTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-20-12(19)10-11(13)17(16-15-10)7-9(18)14-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H,14,18).
What are the key properties of methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate?
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate has a molecular weight of 275.27 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate is sourced from PubChem (CID 4610938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).