4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile

C17H15BrN6O4S — CID 21044475

IUPAC4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(OSOON)c(Br)c2)n2cnnc2)cc1
InChIInChI=1S/C17H15BrN6O4S/c18-16-9-15(5-6-17(16)26-29-28-27-20)25-8-7-24(23-11-21-22-12-23)14-3-1-13(10-19)2-4-14/h1-6,9,11-12H,7-8,20H2
InChIKeyGONLLMOIWAKINL-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.02
Rot. Bonds10

About 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile

4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 21044475) has the molecular formula C17H15BrN6O4S and a molecular weight of 479.32 g/mol. Its IUPAC name is 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID21044475
Molecular FormulaC17H15BrN6O4S
Molecular Weight479.32 g/mol
Exact Mass478.01
IUPAC Name4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(OSOON)c(Br)c2)n2cnnc2)cc1
InChIInChI=1S/C17H15BrN6O4S/c18-16-9-15(5-6-17(16)26-29-28-27-20)25-8-7-24(23-11-21-22-12-23)14-3-1-13(10-19)2-4-14/h1-6,9,11-12H,7-8,20H2
InChIKeyGONLLMOIWAKINL-UHFFFAOYSA-N
XLogP3.02
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 21044475) is 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile is N#Cc1ccc(N(CCOc2ccc(OSOON)c(Br)c2)n2cnnc2)cc1.
What is the InChIKey of 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is GONLLMOIWAKINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O4S/c18-16-9-15(5-6-17(16)26-29-28-27-20)25-8-7-24(23-11-21-22-12-23)14-3-1-13(10-19)2-4-14/h1-6,9,11-12H,7-8,20H2.
What are the key properties of 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 479.32 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminoperoxysulfanyloxy-3-bromophenoxy)ethyl-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 21044475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).