ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate

C11H9F2N3O2 — CID 169399055

IUPACethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2N3O2/c1-2-18-11(17)10-9(14-16-15-10)6-3-4-7(12)8(13)5-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyHUSNJLVPRZHGCN-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.93
Rot. Bonds3

About ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate

ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate (PubChem CID 169399055) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
PubChem CID169399055
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Nameethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2N3O2/c1-2-18-11(17)10-9(14-16-15-10)6-3-4-7(12)8(13)5-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyHUSNJLVPRZHGCN-UHFFFAOYSA-N
XLogP1.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
CID 169401394
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
CID 169400274
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401462
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate (CID 169399055) is ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate?
The InChIKey is HUSNJLVPRZHGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-2-18-11(17)10-9(14-16-15-10)6-3-4-7(12)8(13)5-6/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate has a molecular weight of 253.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).