1JV

2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol

Created:2013-02-21
Last modified:  2013-08-28

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count59
Aromatic Bond Count21
2D diagram of 1JV

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Chemical Component Summary

Name2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol
Systematic Name (OpenEye OEToolkits)2-methyl-1-[4-[2-[2-[2,2,2-tris(fluoranyl)ethyl]-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propan-2-ol
FormulaC22 H21 F3 N6 O2 S
Molecular Weight490.501
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)Cn5ncnc5c1nc4c(s1)CCOc3cc(c2cn(nc2)CC(O)(C)C)ccc34
SMILESCACTVS3.370CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2
SMILESOpenEye OEToolkits1.7.6CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O
Canonical SMILESCACTVS3.370 CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O
InChIInChI1.03 InChI=1S/C22H21F3N6O2S/c1-21(2,32)10-30-9-14(8-27-30)13-3-4-15-16(7-13)33-6-5-17-18(15)29-20(34-17)19-26-12-28-31(19)11-22(23,24)25/h3-4,7-9,12,32H,5-6,10-11H2,1-2H3
InChIKeyInChI1.03 VRJUJTMBOARYOG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2381379
PubChem 67061712
ChEMBL CHEMBL2381379