4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

C17H16N6O4S — CID 21044482

IUPAC4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1OSOON
InChIInChI=1S/C17H16N6O4S/c1-24-16-7-4-14(8-17(16)25-28-27-26-19)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10,19H2,1H3
InChIKeyXDEKZZOJKJMXAI-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.39
Rot. Bonds9

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

4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 21044482) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID21044482
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1OSOON
InChIInChI=1S/C17H16N6O4S/c1-24-16-7-4-14(8-17(16)25-28-27-26-19)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10,19H2,1H3
InChIKeyXDEKZZOJKJMXAI-UHFFFAOYSA-N
XLogP2.39
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 52.39
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-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 21044482) is 4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is COc1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1OSOON.
What is the InChIKey of 4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is XDEKZZOJKJMXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-24-16-7-4-14(8-17(16)25-28-27-26-19)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10,19H2,1H3.
What are the key properties of 4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 400.42 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminoperoxysulfanyloxy-4-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 21044482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).