N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide

C15H13N5O2S — CID 163150436

IUPACN-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide
SMILES[O-][NH+](O)c1cccc(-c2nnc3n2N[C@@H](c2ccccc2)S3)c1
InChIInChI=1S/C15H13N5O2S/c21-20(22)12-8-4-7-11(9-12)13-16-17-15-19(13)18-14(23-15)10-5-2-1-3-6-10/h1-9,14,18,20-21H/t14-/m1/s1
InChIKeyNDJRKLDKTZTJDV-CQSZACIVSA-N
MW327.37 g/mol
LogP1.70
Rot. Bonds3

About N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide

N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide (PubChem CID 163150436) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide
PubChem CID163150436
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC NameN-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide
SMILES[O-][NH+](O)c1cccc(-c2nnc3n2N[C@@H](c2ccccc2)S3)c1
InChIInChI=1S/C15H13N5O2S/c21-20(22)12-8-4-7-11(9-12)13-16-17-15-19(13)18-14(23-15)10-5-2-1-3-6-10/h1-9,14,18,20-21H/t14-/m1/s1
InChIKeyNDJRKLDKTZTJDV-CQSZACIVSA-N
XLogP1.70
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide (CID 163150436) is N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide is [O-][NH+](O)c1cccc(-c2nnc3n2N[C@@H](c2ccccc2)S3)c1.
What is the InChIKey of N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide?
The InChIKey is NDJRKLDKTZTJDV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13N5O2S/c21-20(22)12-8-4-7-11(9-12)13-16-17-15-19(13)18-14(23-15)10-5-2-1-3-6-10/h1-9,14,18,20-21H/t14-/m1/s1.
What are the key properties of N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide?
N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide has a molecular weight of 327.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide is sourced from PubChem (CID 163150436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).