dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate

C12H10ClN3O4 — CID 2739032

IUPACdimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2cccc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C12H10ClN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-5-3-4-7(13)6-8/h3-6H,1-2H3
InChIKeyJCVAGQBHXATDSO-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.49
Rot. Bonds3

About dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate

dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate (PubChem CID 2739032) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate
PubChem CID2739032
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Namedimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2cccc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C12H10ClN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-5-3-4-7(13)6-8/h3-6H,1-2H3
InChIKeyJCVAGQBHXATDSO-UHFFFAOYSA-N
XLogP1.49
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-{2-[(3-chlorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 3241360
1H-1,2,3-Triazole-4-carboxylic acid, 1-(3-chloro-4-fluorophenyl)-5-methyl-
CID 43142070
1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 838346
dimethyl 1-{2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 3239670
dimethyl 1-(3,5-dichlorophenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 2738978
dimethyl 1-{2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 3242477
ethyl 5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylate
CID 1228916
1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 4979941
1-Phenyl-1H-1,2,3-triazole-4,5-dicarboxylic acid
CID 555209
1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 838345
dimethyl 1-(4-chlorophenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 7184646
dimethyl 1-(3,4-dichlorophenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 1485795

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate (CID 2739032) is dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2cccc(Cl)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate?
The InChIKey is JCVAGQBHXATDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-5-3-4-7(13)6-8/h3-6H,1-2H3.
What are the key properties of dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate?
dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate has a molecular weight of 295.68 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chlorophenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 2739032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).