ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate

C12H12ClN3O2 — CID 50849373

IUPACethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C12H12ClN3O2/c1-3-18-12(17)11-8(2)14-16(15-11)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3
InChIKeyVUANCNXPUOVQLD-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.41
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate

ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 50849373) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID50849373
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C12H12ClN3O2/c1-3-18-12(17)11-8(2)14-16(15-11)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3
InChIKeyVUANCNXPUOVQLD-UHFFFAOYSA-N
XLogP2.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
CID 95909867
ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate
CID 172704900
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
CID 95909870
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
CID 2738965
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
ethyl 3-amino-1-(4-chlorophenyl)pyrazole-5-carboxylate
CID 177207575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate (CID 50849373) is ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)nc1C.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is VUANCNXPUOVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-3-18-12(17)11-8(2)14-16(15-11)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate?
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 50849373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).