4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile

C72H64Br2N18O12S2 — CID 158944093

IUPAC4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile
SMILESN#Cc1ccc(C(CCOc2ccc(O)c(Br)c2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(O)cc2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(OSOON)c(Br)c2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(OSOON)cc2)n2cnnc2)cc1
InChIInChI=1S/C18H16BrN5O4S.C18H15BrN4O2.C18H17N5O4S.C18H16N4O2/c19-16-9-15(5-6-18(16)26-29-28-27-21)25-8-7-17(24-11-22-23-12-24)14-3-1-13(10-20)2-4-14;19-16-9-15(5-6-18(16)24)25-8-7-17(23-11-21-22-12-23)14-3-1-13(10-20)2-4-14;19-11-14-1-3-15(4-2-14)18(23-12-21-22-13-23)9-10-24-16-5-7-17(8-6-16)25-28-27-26-20;19-11-14-1-3-15(4-2-14)18(22-12-20-21-13-22)9-10-24-17-7-5-16(23)6-8-17/h1-6,9,11-12,17H,7-8,21H2;1-6,9,11-12,17,24H,7-8H2;1-8,12-13,18H,9-10,20H2;1-8,12-13,18,23H,9-10H2
InChIKeyJKPLKPLZKFCGRP-UHFFFAOYSA-N
MW1597.36 g/mol
LogP13.30
Rot. Bonds32

About 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile

4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile (PubChem CID 158944093) has the molecular formula C72H64Br2N18O12S2 and a molecular weight of 1597.36 g/mol. Its IUPAC name is 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile
PubChem CID158944093
Molecular FormulaC72H64Br2N18O12S2
Molecular Weight1597.36 g/mol
Exact Mass1594.28
IUPAC Name4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile
SMILESN#Cc1ccc(C(CCOc2ccc(O)c(Br)c2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(O)cc2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(OSOON)c(Br)c2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(OSOON)cc2)n2cnnc2)cc1
InChIInChI=1S/C18H16BrN5O4S.C18H15BrN4O2.C18H17N5O4S.C18H16N4O2/c19-16-9-15(5-6-18(16)26-29-28-27-21)25-8-7-17(24-11-22-23-12-24)14-3-1-13(10-20)2-4-14;19-16-9-15(5-6-18(16)24)25-8-7-17(23-11-21-22-12-23)14-3-1-13(10-20)2-4-14;19-11-14-1-3-15(4-2-14)18(23-12-21-22-13-23)9-10-24-16-5-7-17(8-6-16)25-28-27-26-20;19-11-14-1-3-15(4-2-14)18(22-12-20-21-13-22)9-10-24-17-7-5-16(23)6-8-17/h1-6,9,11-12,17H,7-8,21H2;1-6,9,11-12,17,24H,7-8H2;1-8,12-13,18H,9-10,20H2;1-8,12-13,18,23H,9-10H2
InChIKeyJKPLKPLZKFCGRP-UHFFFAOYSA-N
XLogP13.30
TPSA402.80 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001597.36
LogP ≤ 513.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

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'}

Analyze 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile?
The IUPAC name of 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile (CID 158944093) is 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile?
The canonical SMILES for 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile is N#Cc1ccc(C(CCOc2ccc(O)c(Br)c2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(O)cc2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(OSOON)c(Br)c2)n2cnnc2)cc1.N#Cc1ccc(C(CCOc2ccc(OSOON)cc2)n2cnnc2)cc1.
What is the InChIKey of 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile?
The InChIKey is JKPLKPLZKFCGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O4S.C18H15BrN4O2.C18H17N5O4S.C18H16N4O2/c19-16-9-15(5-6-18(16)26-29-28-27-21)25-8-7-17(24-11-22-23-12-24)14-3-1-13(10-20)2-4-14;19-16-9-15(5-6-18(16)24)25-8-7-17(23-11-21-22-12-23)14-3-1-13(10-20)2-4-14;19-11-14-1-3-15(4-2-14)18(23-12-21-22-13-23)9-10-24-16-5-7-17(8-6-16)25-28-27-26-20;19-11-14-1-3-15(4-2-14)18(22-12-20-21-13-22)9-10-24-17-7-5-16(23)6-8-17/h1-6,9,11-12,17H,7-8,21H2;1-6,9,11-12,17,24H,7-8H2;1-8,12-13,18H,9-10,20H2;1-8,12-13,18,23H,9-10H2.
What are the key properties of 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile?
4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile has a molecular weight of 1597.36 g/mol, XLogP of 13.30, 32 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminoperoxysulfanyloxy-3-bromophenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-aminoperoxysulfanyloxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(3-bromo-4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile;4-[3-(4-hydroxyphenoxy)-1-(1,2,4-triazol-4-yl)propyl]benzonitrile is sourced from PubChem (CID 158944093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).