2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol

C24H18F2N6O2S — CID 58204036

IUPAC2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4-c4ccc(F)cc4F)nc2-3)cn1
InChIInChI=1S/C24H18F2N6O2S/c25-16-2-4-19(18(26)10-16)32-23(27-13-29-32)24-30-22-17-3-1-14(15-11-28-31(12-15)6-7-33)9-20(17)34-8-5-21(22)35-24/h1-4,9-13,33H,5-8H2
InChIKeyFWVYKSWEWGUSOI-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.13
Rot. Bonds5

About 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol

2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol (PubChem CID 58204036) has the molecular formula C24H18F2N6O2S and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol
PubChem CID58204036
Molecular FormulaC24H18F2N6O2S
Molecular Weight492.51 g/mol
Exact Mass492.12
IUPAC Name2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4-c4ccc(F)cc4F)nc2-3)cn1
InChIInChI=1S/C24H18F2N6O2S/c25-16-2-4-19(18(26)10-16)32-23(27-13-29-32)24-30-22-17-3-1-14(15-11-28-31(12-15)6-7-33)9-20(17)34-8-5-21(22)35-24/h1-4,9-13,33H,5-8H2
InChIKeyFWVYKSWEWGUSOI-UHFFFAOYSA-N
XLogP4.13
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 58204209
1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 58203765
3-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 58203695
4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
CID 123653744
2-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204320
tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate
CID 58203701
2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-amine
CID 89140455
1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]-1,4-diazepan-1-yl]ethanone
CID 123223446
2-[4-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204851
(2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 123612844
4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine
CID 58203708
2-[4-[2-(5-amino-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204343

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol (CID 58204036) is 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol is OCCn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4-c4ccc(F)cc4F)nc2-3)cn1.
What is the InChIKey of 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol?
The InChIKey is FWVYKSWEWGUSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O2S/c25-16-2-4-19(18(26)10-16)32-23(27-13-29-32)24-30-22-17-3-1-14(15-11-28-31(12-15)6-7-33)9-20(17)34-8-5-21(22)35-24/h1-4,9-13,33H,5-8H2.
What are the key properties of 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol?
2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol has a molecular weight of 492.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 58204036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).