dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate

C15H16N4O5 — CID 50927850

IUPACdimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C(C)C(=O)Nc2ccccc2)c1C(=O)OC
InChIInChI=1S/C15H16N4O5/c1-9(13(20)16-10-7-5-4-6-8-10)19-12(15(22)24-3)11(17-18-19)14(21)23-2/h4-9H,1-3H3,(H,16,20)
InChIKeyDXKQXHVZNGCRJY-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.05
Rot. Bonds5

About dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate

dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate (PubChem CID 50927850) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate
PubChem CID50927850
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Namedimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C(C)C(=O)Nc2ccccc2)c1C(=O)OC
InChIInChI=1S/C15H16N4O5/c1-9(13(20)16-10-7-5-4-6-8-10)19-12(15(22)24-3)11(17-18-19)14(21)23-2/h4-9H,1-3H3,(H,16,20)
InChIKeyDXKQXHVZNGCRJY-UHFFFAOYSA-N
XLogP1.05
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1-anilino-1-oxopropan-2-yl)-5-methyltriazole-4-carboxamide
CID 82201974
dimethyl 1-(1-trimethylsilylethyl)triazole-4,5-dicarboxylate
CID 71279141
ethyl 1-(1-anilino-1-oxopropan-2-yl)tetrazole-5-carboxylate
CID 79309339
dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate
CID 135869327
N-phenyl-2-pyrazol-1-ylpropanamide
CID 42949018
2-(3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 47406603
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-N-phenylpropanamide
CID 124938277
methyl 2-[[(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 97265447
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate (CID 50927850) is dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(C(C)C(=O)Nc2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate?
The InChIKey is DXKQXHVZNGCRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9(13(20)16-10-7-5-4-6-8-10)19-12(15(22)24-3)11(17-18-19)14(21)23-2/h4-9H,1-3H3,(H,16,20).
What are the key properties of dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate?
dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate has a molecular weight of 332.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 50927850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).