ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate

C11H9F2N3O2 — CID 63381416

IUPACethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C11H9F2N3O2/c1-2-18-11(17)10-14-9(15-16-10)7-5-6(12)3-4-8(7)13/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyVNSCGXHZQOYKGW-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.93
Rot. Bonds3

About ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 63381416) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID63381416
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Nameethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C11H9F2N3O2/c1-2-18-11(17)10-14-9(15-16-10)7-5-6(12)3-4-8(7)13/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyVNSCGXHZQOYKGW-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 3-(5-amino-2,4-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66289247
ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82880077
ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 115370123
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 63381732
ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66287784
ethyl 3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381782
ethyl 3-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381738
ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate
CID 66289865
ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 107940940
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate
CID 59026787

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate (CID 63381416) is ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cc(F)ccc2F)n[nH]1.
What is the InChIKey of ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is VNSCGXHZQOYKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-2-18-11(17)10-14-9(15-16-10)7-5-6(12)3-4-8(7)13/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-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 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 63381416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).