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

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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).