4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide

C19H15F3N6O2S — CID 11385337

IUPAC4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)n2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc12
InChIInChI=1S/C19H15F3N6O2S/c1-11-16-10-24-18(26-14-5-7-15(8-6-14)31(23,29)30)27-28(16)17(25-11)12-3-2-4-13(9-12)19(20,21)22/h2-10H,1H3,(H,26,27)(H2,23,29,30)
InChIKeyMRFKRHLEYIWPCZ-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.51
Rot. Bonds4

About 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide

4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide (PubChem CID 11385337) has the molecular formula C19H15F3N6O2S and a molecular weight of 448.43 g/mol. Its IUPAC name is 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide
PubChem CID11385337
Molecular FormulaC19H15F3N6O2S
Molecular Weight448.43 g/mol
Exact Mass448.09
IUPAC Name4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)n2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc12
InChIInChI=1S/C19H15F3N6O2S/c1-11-16-10-24-18(26-14-5-7-15(8-6-14)31(23,29)30)27-28(16)17(25-11)12-3-2-4-13(9-12)19(20,21)22/h2-10H,1H3,(H,26,27)(H2,23,29,30)
InChIKeyMRFKRHLEYIWPCZ-UHFFFAOYSA-N
XLogP3.51
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide (CID 11385337) is 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide is Cc1nc(-c2cccc(C(F)(F)F)c2)n2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc12.
What is the InChIKey of 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide?
The InChIKey is MRFKRHLEYIWPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2S/c1-11-16-10-24-18(26-14-5-7-15(8-6-14)31(23,29)30)27-28(16)17(25-11)12-3-2-4-13(9-12)19(20,21)22/h2-10H,1H3,(H,26,27)(H2,23,29,30).
What are the key properties of 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide?
4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide has a molecular weight of 448.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11385337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).