6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C25H12BrCl3FN5OS — CID 11635935

IUPAC6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(-c2cc(-c3nn4c(OCc5ccccc5Cl)nnc4s3)c3cc(Br)ccc3n2)c(Cl)cc1Cl
InChIInChI=1S/C25H12BrCl3FN5OS/c26-13-5-6-21-14(7-13)15(9-22(31-21)16-8-20(30)19(29)10-18(16)28)23-34-35-24(32-33-25(35)37-23)36-11-12-3-1-2-4-17(12)27/h1-10H,11H2
InChIKeyKAAJXGCZQQYLIM-UHFFFAOYSA-N
MW635.73 g/mol
LogP8.51
Rot. Bonds5

About 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11635935) has the molecular formula C25H12BrCl3FN5OS and a molecular weight of 635.73 g/mol. Its IUPAC name is 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11635935
Molecular FormulaC25H12BrCl3FN5OS
Molecular Weight635.73 g/mol
Exact Mass632.90
IUPAC Name6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(-c2cc(-c3nn4c(OCc5ccccc5Cl)nnc4s3)c3cc(Br)ccc3n2)c(Cl)cc1Cl
InChIInChI=1S/C25H12BrCl3FN5OS/c26-13-5-6-21-14(7-13)15(9-22(31-21)16-8-20(30)19(29)10-18(16)28)23-34-35-24(32-33-25(35)37-23)36-11-12-3-1-2-4-17(12)27/h1-10H,11H2
InChIKeyKAAJXGCZQQYLIM-UHFFFAOYSA-N
XLogP8.51
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11635935) is 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cc(-c2cc(-c3nn4c(OCc5ccccc5Cl)nnc4s3)c3cc(Br)ccc3n2)c(Cl)cc1Cl.
What is the InChIKey of 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KAAJXGCZQQYLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BrCl3FN5OS/c26-13-5-6-21-14(7-13)15(9-22(31-21)16-8-20(30)19(29)10-18(16)28)23-34-35-24(32-33-25(35)37-23)36-11-12-3-1-2-4-17(12)27/h1-10H,11H2.
What are the key properties of 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 635.73 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-bromo-2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-[(2-chlorophenyl)methoxy]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11635935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).