ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate

C19H13F5N4O2 — CID 71228341

IUPACethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Nc1cc(F)ccc1F
InChIInChI=1S/C19H13F5N4O2/c1-2-30-18(29)15-17(25-14-9-12(20)6-7-13(14)21)26-16(28-27-15)10-4-3-5-11(8-10)19(22,23)24/h3-9H,2H2,1H3,(H,25,26,28)
InChIKeyHTHGQPHBUUOBDH-UHFFFAOYSA-N
MW424.33 g/mol
LogP4.76
Rot. Bonds5

About ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate

ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate (PubChem CID 71228341) has the molecular formula C19H13F5N4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
PubChem CID71228341
Molecular FormulaC19H13F5N4O2
Molecular Weight424.33 g/mol
Exact Mass424.10
IUPAC Nameethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Nc1cc(F)ccc1F
InChIInChI=1S/C19H13F5N4O2/c1-2-30-18(29)15-17(25-14-9-12(20)6-7-13(14)21)26-16(28-27-15)10-4-3-5-11(8-10)19(22,23)24/h3-9H,2H2,1H3,(H,25,26,28)
InChIKeyHTHGQPHBUUOBDH-UHFFFAOYSA-N
XLogP4.76
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate (CID 71228341) is ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Nc1cc(F)ccc1F.
What is the InChIKey of ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The InChIKey is HTHGQPHBUUOBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N4O2/c1-2-30-18(29)15-17(25-14-9-12(20)6-7-13(14)21)26-16(28-27-15)10-4-3-5-11(8-10)19(22,23)24/h3-9H,2H2,1H3,(H,25,26,28).
What are the key properties of ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate has a molecular weight of 424.33 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 71228341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).