2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole

C24H15F13N4OS — CID 70682589

IUPAC2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2ccccc2-c2nc3ccccc3s2)nn1
InChIInChI=1S/C24H15F13N4OS/c25-19(26,20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37)9-10-41-11-13(39-40-41)12-42-16-7-3-1-5-14(16)18-38-15-6-2-4-8-17(15)43-18/h1-8,11H,9-10,12H2
InChIKeyYJEHPQADGFUGDM-UHFFFAOYSA-N
MW654.45 g/mol
LogP8.26
Rot. Bonds11

About 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole

2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole (PubChem CID 70682589) has the molecular formula C24H15F13N4OS and a molecular weight of 654.45 g/mol. Its IUPAC name is 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole
PubChem CID70682589
Molecular FormulaC24H15F13N4OS
Molecular Weight654.45 g/mol
Exact Mass654.08
IUPAC Name2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2ccccc2-c2nc3ccccc3s2)nn1
InChIInChI=1S/C24H15F13N4OS/c25-19(26,20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37)9-10-41-11-13(39-40-41)12-42-16-7-3-1-5-14(16)18-38-15-6-2-4-8-17(15)43-18/h1-8,11H,9-10,12H2
InChIKeyYJEHPQADGFUGDM-UHFFFAOYSA-N
XLogP8.26
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.45
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole (CID 70682589) is 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2ccccc2-c2nc3ccccc3s2)nn1.
What is the InChIKey of 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is YJEHPQADGFUGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F13N4OS/c25-19(26,20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37)9-10-41-11-13(39-40-41)12-42-16-7-3-1-5-14(16)18-38-15-6-2-4-8-17(15)43-18/h1-8,11H,9-10,12H2.
What are the key properties of 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole?
2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole has a molecular weight of 654.45 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 70682589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).