5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene

C18H18Br2Cl2N4S — CID 159540948

IUPAC5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene
SMILESCc1cc(Br)cc(Cl)c1/N=N/SC(C)(C)C.Clc1cc(Br)cc2cn[nH]c12
InChIInChI=1S/C11H14BrClN2S.C7H4BrClN2/c1-7-5-8(12)6-9(13)10(7)14-15-16-11(2,3)4;8-5-1-4-3-10-11-7(4)6(9)2-5/h5-6H,1-4H3;1-3H,(H,10,11)/b15-14+;
InChIKeyMEEVYXHCCCDWLE-WPDLWGESSA-N
MW553.15 g/mol
LogP8.92
Rot. Bonds2

About 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene

5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene (PubChem CID 159540948) has the molecular formula C18H18Br2Cl2N4S and a molecular weight of 553.15 g/mol. Its IUPAC name is 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene.

Molecular Properties

Compound Name5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene
PubChem CID159540948
Molecular FormulaC18H18Br2Cl2N4S
Molecular Weight553.15 g/mol
Exact Mass549.90
IUPAC Name5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene
SMILESCc1cc(Br)cc(Cl)c1/N=N/SC(C)(C)C.Clc1cc(Br)cc2cn[nH]c12
InChIInChI=1S/C11H14BrClN2S.C7H4BrClN2/c1-7-5-8(12)6-9(13)10(7)14-15-16-11(2,3)4;8-5-1-4-3-10-11-7(4)6(9)2-5/h5-6H,1-4H3;1-3H,(H,10,11)/b15-14+;
InChIKeyMEEVYXHCCCDWLE-WPDLWGESSA-N
XLogP8.92
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.15
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-chloro-4-fluoro-1H-indazole
CID 155161683
5-bromo-7-chloro-6-fluoro-1H-indazole
CID 178050723
5-Bromo-7-chloro-1H-indazole
CID 21102194
7-Bromo-5-chloro-1H-indazole
CID 26967621
5-bromo-7-chloro-3-methyl-1H-indazole
CID 66920438
5-bromo-7-chloro-3-ethyl-1H-indazole
CID 66920547
5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 159487240
5-bromo-3-chloro-2H-indazole;5-bromo-1H-indazole
CID 159642782
5-bromo-7-chloro-1H-indazole;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 161895073
5-bromo-7-chloro-3-methyl-2H-indazole;ethane
CID 177061634
3,5-dibromo-7-chloro-2H-indazole
CID 83397865
5-bromo-3,7-dichloro-2H-indazole
CID 114589289

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene?
The IUPAC name of 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene (CID 159540948) is 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene.
What is the SMILES notation for 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene?
The canonical SMILES for 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene is Cc1cc(Br)cc(Cl)c1/N=N/SC(C)(C)C.Clc1cc(Br)cc2cn[nH]c12.
What is the InChIKey of 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene?
The InChIKey is MEEVYXHCCCDWLE-WPDLWGESSA-N. The full InChI is InChI=1S/C11H14BrClN2S.C7H4BrClN2/c1-7-5-8(12)6-9(13)10(7)14-15-16-11(2,3)4;8-5-1-4-3-10-11-7(4)6(9)2-5/h5-6H,1-4H3;1-3H,(H,10,11)/b15-14+;.
What are the key properties of 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene?
5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene has a molecular weight of 553.15 g/mol, XLogP of 8.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene is sourced from PubChem (CID 159540948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).