methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate

C14H15N5O4 — CID 122241471

IUPACmethyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(NC(C)=O)cc2)nn1
InChIInChI=1S/C14H15N5O4/c1-9(20)15-10-3-5-11(6-4-10)16-13(21)8-19-7-12(17-18-19)14(22)23-2/h3-7H,8H2,1-2H3,(H,15,20)(H,16,21)
InChIKeyNYZNHECXIHOQMF-UHFFFAOYSA-N
MW317.31 g/mol
LogP0.66
Rot. Bonds5

About methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 122241471) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID122241471
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Namemethyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(NC(C)=O)cc2)nn1
InChIInChI=1S/C14H15N5O4/c1-9(20)15-10-3-5-11(6-4-10)16-13(21)8-19-7-12(17-18-19)14(22)23-2/h3-7H,8H2,1-2H3,(H,15,20)(H,16,21)
InChIKeyNYZNHECXIHOQMF-UHFFFAOYSA-N
XLogP0.66
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 44511232
ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241516
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241487
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241395
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
methyl 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 113247997
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289113
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate (CID 122241471) is methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc(NC(C)=O)cc2)nn1.
What is the InChIKey of methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is NYZNHECXIHOQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-9(20)15-10-3-5-11(6-4-10)16-13(21)8-19-7-12(17-18-19)14(22)23-2/h3-7H,8H2,1-2H3,(H,15,20)(H,16,21).
What are the key properties of methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 317.31 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 122241471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).