ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate

C11H8Cl2FN3O2 — CID 71255453

IUPACethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccc(Cl)c2F)c1Cl
InChIInChI=1S/C11H8Cl2FN3O2/c1-2-19-11(18)9-10(13)17(16-15-9)7-5-3-4-6(12)8(7)14/h3-5H,2H2,1H3
InChIKeyLNEKVPKRIBLQTE-UHFFFAOYSA-N
MW304.11 g/mol
LogP2.89
Rot. Bonds3

About ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate

ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate (PubChem CID 71255453) has the molecular formula C11H8Cl2FN3O2 and a molecular weight of 304.11 g/mol. Its IUPAC name is ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
PubChem CID71255453
Molecular FormulaC11H8Cl2FN3O2
Molecular Weight304.11 g/mol
Exact Mass303.00
IUPAC Nameethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccc(Cl)c2F)c1Cl
InChIInChI=1S/C11H8Cl2FN3O2/c1-2-19-11(18)9-10(13)17(16-15-9)7-5-3-4-6(12)8(7)14/h3-5H,2H2,1H3
InChIKeyLNEKVPKRIBLQTE-UHFFFAOYSA-N
XLogP2.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
CID 170994647
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
1-(3-chloro-2-fluorophenyl)-5-ethyltriazol-4-amine
CID 79502999
ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 118984643
ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate
CID 2738967
ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate
CID 67032083
ethyl 5-amino-2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 81262078
ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate
CID 3778428
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16648450

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate (CID 71255453) is ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2cccc(Cl)c2F)c1Cl.
What is the InChIKey of ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The InChIKey is LNEKVPKRIBLQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FN3O2/c1-2-19-11(18)9-10(13)17(16-15-9)7-5-3-4-6(12)8(7)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate has a molecular weight of 304.11 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 71255453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).