4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile

C25H10BrCl6N7O2 — CID 158017054

IUPAC4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
SMILESClc1cc(Br)c(Cl)c(Oc2c(Cl)ccc3n[nH]nc23)c1.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3n[nH]nc23)c1Cl
InChIInChI=1S/C13H5Cl3N4O.C12H5BrCl3N3O/c14-7-3-6(5-17)11(16)10(4-7)21-13-8(15)1-2-9-12(13)19-20-18-9;13-6-3-5(14)4-9(10(6)16)20-12-7(15)1-2-8-11(12)18-19-17-8/h1-4H,(H,18,19,20);1-4H,(H,17,18,19)
InChIKeyFFPGWWQPNMWWFW-UHFFFAOYSA-N
MW733.02 g/mol
LogP10.05
Rot. Bonds4

About 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile

4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile (PubChem CID 158017054) has the molecular formula C25H10BrCl6N7O2 and a molecular weight of 733.02 g/mol. Its IUPAC name is 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile.

Molecular Properties

Compound Name4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
PubChem CID158017054
Molecular FormulaC25H10BrCl6N7O2
Molecular Weight733.02 g/mol
Exact Mass728.82
IUPAC Name4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
SMILESClc1cc(Br)c(Cl)c(Oc2c(Cl)ccc3n[nH]nc23)c1.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3n[nH]nc23)c1Cl
InChIInChI=1S/C13H5Cl3N4O.C12H5BrCl3N3O/c14-7-3-6(5-17)11(16)10(4-7)21-13-8(15)1-2-9-12(13)19-20-18-9;13-6-3-5(14)4-9(10(6)16)20-12-7(15)1-2-8-11(12)18-19-17-8/h1-4H,(H,18,19,20);1-4H,(H,17,18,19)
InChIKeyFFPGWWQPNMWWFW-UHFFFAOYSA-N
XLogP10.05
TPSA125.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.02
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile with MolForge

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Related Compounds

3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
CID 56833747
2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile
CID 25109828
3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile
CID 158780695
5-chloro-4-(trifluoromethoxy)-2H-benzotriazole
CID 22182711
1-bromo-2,5-dichloro-3-(6-chloro-2-fluoro-3-methylphenoxy)benzene;6-chloro-2-fluoro-3-methylphenol
CID 158618289
3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293
2,3,5-trichlorobenzonitrile
CID 19800061
5-chloro-N-[[4-chloro-3-(2,5-dichloro-3-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589378
[2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide
CID 69045585
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
5-chloro-2-(4-chloro-2,6-dimethylphenoxy)benzonitrile
CID 63510537
4-bromo-2-(5-chloroquinolin-8-yl)oxybenzonitrile
CID 114902377

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile?
The IUPAC name of 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile (CID 158017054) is 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile.
What is the SMILES notation for 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile?
The canonical SMILES for 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile is Clc1cc(Br)c(Cl)c(Oc2c(Cl)ccc3n[nH]nc23)c1.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3n[nH]nc23)c1Cl.
What is the InChIKey of 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile?
The InChIKey is FFPGWWQPNMWWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3N4O.C12H5BrCl3N3O/c14-7-3-6(5-17)11(16)10(4-7)21-13-8(15)1-2-9-12(13)19-20-18-9;13-6-3-5(14)4-9(10(6)16)20-12-7(15)1-2-8-11(12)18-19-17-8/h1-4H,(H,18,19,20);1-4H,(H,17,18,19).
What are the key properties of 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile?
4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile has a molecular weight of 733.02 g/mol, XLogP of 10.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile is sourced from PubChem (CID 158017054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).