methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate

C13H13ClN4O3 — CID 103105508

IUPACmethyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCNC(=O)Cn1nnc(C(=O)OC)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O3/c1-15-10(19)7-18-12(8-3-5-9(14)6-4-8)11(16-17-18)13(20)21-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyNGZNIWNMUZYNNN-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.13
Rot. Bonds4

About methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate

methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103105508) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID103105508
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Namemethyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCNC(=O)Cn1nnc(C(=O)OC)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O3/c1-15-10(19)7-18-12(8-3-5-9(14)6-4-8)11(16-17-18)13(20)21-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyNGZNIWNMUZYNNN-UHFFFAOYSA-N
XLogP1.13
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-1-yl]-N-methylacetamide
CID 9421680
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide
CID 171321064
2-[5-(4-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946279
methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
CID 155813936
2-(4,5-diphenyltriazol-1-yl)-N-methylacetamide
CID 59363214
2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 94946248
methyl 1-(2-methoxyethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105532
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574
methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105538
2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 82211263
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate (CID 103105508) is methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate is CNC(=O)Cn1nnc(C(=O)OC)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is NGZNIWNMUZYNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-15-10(19)7-18-12(8-3-5-9(14)6-4-8)11(16-17-18)13(20)21-2/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate?
methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 308.73 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103105508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).