6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C16H11N5O2S — CID 736613

IUPAC6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C16H11N5O2S/c22-21(23)13-8-6-11(7-9-13)14-10-24-16-18-17-15(20(16)19-14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyLNDCJOCNJCRMJB-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.21
Rot. Bonds3

About 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 736613) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID736613
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C16H11N5O2S/c22-21(23)13-8-6-11(7-9-13)14-10-24-16-18-17-15(20(16)19-14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyLNDCJOCNJCRMJB-UHFFFAOYSA-N
XLogP3.21
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 736613) is 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is LNDCJOCNJCRMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c22-21(23)13-8-6-11(7-9-13)14-10-24-16-18-17-15(20(16)19-14)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 337.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 736613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).