ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate

C13H14ClN3O4 — CID 122241457

IUPACethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Cl)c(OC)cc2OC)nn1
InChIInChI=1S/C13H14ClN3O4/c1-4-21-13(18)9-7-17(16-15-9)10-5-8(14)11(19-2)6-12(10)20-3/h5-7H,4H2,1-3H3
InChIKeyLDMJPNFXUVNLON-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.11
Rot. Bonds5

About ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate

ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate (PubChem CID 122241457) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
PubChem CID122241457
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Nameethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Cl)c(OC)cc2OC)nn1
InChIInChI=1S/C13H14ClN3O4/c1-4-21-13(18)9-7-17(16-15-9)10-5-8(14)11(19-2)6-12(10)20-3/h5-7H,4H2,1-3H3
InChIKeyLDMJPNFXUVNLON-UHFFFAOYSA-N
XLogP2.11
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 122241271
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
ethyl 1-(2-fluoro-3-methylphenyl)triazole-4-carboxylate
CID 165488851
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate
CID 122241390
ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate
CID 122241147
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295
ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
CID 15459344
1-(5-chloro-2,4-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 53366322

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate (CID 122241457) is ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(Cl)c(OC)cc2OC)nn1.
What is the InChIKey of ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate?
The InChIKey is LDMJPNFXUVNLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-4-21-13(18)9-7-17(16-15-9)10-5-8(14)11(19-2)6-12(10)20-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate?
ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate has a molecular weight of 311.73 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).