1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C10H8N4O2S — CID 3062859

IUPAC1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCc1nnc2n1-c1ccc([N+](=O)[O-])cc1SC2
InChIInChI=1S/C10H8N4O2S/c1-6-11-12-10-5-17-9-4-7(14(15)16)2-3-8(9)13(6)10/h2-4H,5H2,1H3
InChIKeyBKOVBFLGYZPCOL-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.09
Rot. Bonds1

About 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 3062859) has the molecular formula C10H8N4O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID3062859
Molecular FormulaC10H8N4O2S
Molecular Weight248.27 g/mol
Exact Mass248.04
IUPAC Name1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCc1nnc2n1-c1ccc([N+](=O)[O-])cc1SC2
InChIInChI=1S/C10H8N4O2S/c1-6-11-12-10-5-17-9-4-7(14(15)16)2-3-8(9)13(6)10/h2-4H,5H2,1H3
InChIKeyBKOVBFLGYZPCOL-UHFFFAOYSA-N
XLogP2.09
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 3062859) is 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is Cc1nnc2n1-c1ccc([N+](=O)[O-])cc1SC2.
What is the InChIKey of 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is BKOVBFLGYZPCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S/c1-6-11-12-10-5-17-9-4-7(14(15)16)2-3-8(9)13(6)10/h2-4H,5H2,1H3.
What are the key properties of 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 248.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 3062859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).