3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C14H9N5O3S — CID 56683495

IUPAC3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)o1
InChIInChI=1S/C14H9N5O3S/c20-19(21)12-7-6-11(22-12)13-15-16-14-18(13)17-10(8-23-14)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyPXWKQBDGFSYFAY-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.80
Rot. Bonds3

About 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 56683495) has the molecular formula C14H9N5O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID56683495
Molecular FormulaC14H9N5O3S
Molecular Weight327.33 g/mol
Exact Mass327.04
IUPAC Name3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)o1
InChIInChI=1S/C14H9N5O3S/c20-19(21)12-7-6-11(22-12)13-15-16-14-18(13)17-10(8-23-14)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyPXWKQBDGFSYFAY-UHFFFAOYSA-N
XLogP2.80
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 56683495) is 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)o1.
What is the InChIKey of 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is PXWKQBDGFSYFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O3S/c20-19(21)12-7-6-11(22-12)13-15-16-14-18(13)17-10(8-23-14)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 327.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 56683495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).