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

C17H12N8O2S — CID 2816535

IUPAC3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIInChI=1S/C17H12N8O2S/c26-25(27)12-7-5-11(6-8-12)14-10-28-17-20-19-16(24(17)21-14)9-23-15-4-2-1-3-13(15)18-22-23/h1-8H,9-10H2
InChIKeySMOAYLLQHDJEHD-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.34
Rot. Bonds4

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

3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 2816535) has the molecular formula C17H12N8O2S and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID2816535
Molecular FormulaC17H12N8O2S
Molecular Weight392.40 g/mol
Exact Mass392.08
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIInChI=1S/C17H12N8O2S/c26-25(27)12-7-5-11(6-8-12)14-10-28-17-20-19-16(24(17)21-14)9-23-15-4-2-1-3-13(15)18-22-23/h1-8H,9-10H2
InChIKeySMOAYLLQHDJEHD-UHFFFAOYSA-N
XLogP2.34
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 2816535) is 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is SMOAYLLQHDJEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N8O2S/c26-25(27)12-7-5-11(6-8-12)14-10-28-17-20-19-16(24(17)21-14)9-23-15-4-2-1-3-13(15)18-22-23/h1-8H,9-10H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 392.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 2816535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).