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

C20H13F3N4O4S — CID 143398058

IUPACethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H13F3N4O4S/c1-2-31-19(28)16-18(32(29,30)15-8-6-12(11-24)7-9-15)25-17(27-26-16)13-4-3-5-14(10-13)20(21,22)23/h3-10H,2H2,1H3
InChIKeyFAKPPHYHAJAZKK-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.44
Rot. Bonds5

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

ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate (PubChem CID 143398058) has the molecular formula C20H13F3N4O4S and a molecular weight of 462.41 g/mol. Its IUPAC name is ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
PubChem CID143398058
Molecular FormulaC20H13F3N4O4S
Molecular Weight462.41 g/mol
Exact Mass462.06
IUPAC Nameethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H13F3N4O4S/c1-2-31-19(28)16-18(32(29,30)15-8-6-12(11-24)7-9-15)25-17(27-26-16)13-4-3-5-14(10-13)20(21,22)23/h3-10H,2H2,1H3
InChIKeyFAKPPHYHAJAZKK-UHFFFAOYSA-N
XLogP3.44
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
CID 143398129
ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228341
ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate
CID 100955441
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
CID 8823795
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate
CID 54020357
ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2769127
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate (CID 143398058) is ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The InChIKey is FAKPPHYHAJAZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O4S/c1-2-31-19(28)16-18(32(29,30)15-8-6-12(11-24)7-9-15)25-17(27-26-16)13-4-3-5-14(10-13)20(21,22)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate has a molecular weight of 462.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 143398058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).