ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate

C11H9Cl2N3O2 — CID 122241367

IUPACethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)10-6-16(15-14-10)7-3-4-8(12)9(13)5-7/h3-6H,2H2,1H3
InChIKeyCPYMSLLAYSUFLO-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.75
Rot. Bonds3

About ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate

ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate (PubChem CID 122241367) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
PubChem CID122241367
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Nameethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)10-6-16(15-14-10)7-3-4-8(12)9(13)5-7/h3-6H,2H2,1H3
InChIKeyCPYMSLLAYSUFLO-UHFFFAOYSA-N
XLogP2.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
CID 69038701
ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
CID 15459344
ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
CID 122241457
lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide
CID 159859815
ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate
CID 122241147
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
CID 1475823
1-(4-ethylphenyl)triazole-4-carbonyl chloride
CID 91895179
ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate
CID 3801688

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate (CID 122241367) is ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is CPYMSLLAYSUFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)10-6-16(15-14-10)7-3-4-8(12)9(13)5-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate has a molecular weight of 286.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).