2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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

C22H21F3N6O2S — CID 67061712

IUPAC2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
InChIInChI=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
InChIKeyVRJUJTMBOARYOG-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.20
Rot. Bonds5

About 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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

2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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 (PubChem CID 67061712) has the molecular formula C22H21F3N6O2S and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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.

Molecular Properties

Compound Name2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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
PubChem CID67061712
Molecular FormulaC22H21F3N6O2S
Molecular Weight490.51 g/mol
Exact Mass490.14
IUPAC Name2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
InChIInChI=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
InChIKeyVRJUJTMBOARYOG-UHFFFAOYSA-N
XLogP4.20
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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?
The IUPAC name of 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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 (CID 67061712) is 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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.
What is the SMILES notation for 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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?
The canonical SMILES for 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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 is CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1.
What is the InChIKey of 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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?
The InChIKey is VRJUJTMBOARYOG-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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?
2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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 has a molecular weight of 490.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-[2-(2,2,2-trifluoroethyl)-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 is sourced from PubChem (CID 67061712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).