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

C11H10ClFN4O2 — CID 71255710

IUPACethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccc(Cl)c2F)c1N
InChIInChI=1S/C11H10ClFN4O2/c1-2-19-11(18)9-10(14)17(16-15-9)7-5-3-4-6(12)8(7)13/h3-5H,2,14H2,1H3
InChIKeyFAVJRZFRKIATIM-UHFFFAOYSA-N
MW284.68 g/mol
LogP1.82
Rot. Bonds3

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

ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate (PubChem CID 71255710) has the molecular formula C11H10ClFN4O2 and a molecular weight of 284.68 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
PubChem CID71255710
Molecular FormulaC11H10ClFN4O2
Molecular Weight284.68 g/mol
Exact Mass284.05
IUPAC Nameethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccc(Cl)c2F)c1N
InChIInChI=1S/C11H10ClFN4O2/c1-2-19-11(18)9-10(14)17(16-15-9)7-5-3-4-6(12)8(7)13/h3-5H,2,14H2,1H3
InChIKeyFAVJRZFRKIATIM-UHFFFAOYSA-N
XLogP1.82
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
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ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
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1-(3-chloro-2-fluorophenyl)-5-ethyltriazol-4-amine
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methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate
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ethyl 5-amino-2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate (CID 71255710) is ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2cccc(Cl)c2F)c1N.
What is the InChIKey of ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The InChIKey is FAVJRZFRKIATIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4O2/c1-2-19-11(18)9-10(14)17(16-15-9)7-5-3-4-6(12)8(7)13/h3-5H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate has a molecular weight of 284.68 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 71255710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).