ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C12H13N3S — CID 142249229

IUPACethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESC=C.CC1Sc2ccccc2-n2cnnc21
InChIInChI=1S/C10H9N3S.C2H4/c1-7-10-12-11-6-13(10)8-4-2-3-5-9(8)14-7;1-2/h2-7H,1H3;1-2H2
InChIKeyDQZMNEDSMOFKFR-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.24
Rot. Bonds

About ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 142249229) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Nameethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID142249229
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Nameethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESC=C.CC1Sc2ccccc2-n2cnnc21
InChIInChI=1S/C10H9N3S.C2H4/c1-7-10-12-11-6-13(10)8-4-2-3-5-9(8)14-7;1-2/h2-7H,1H3;1-2H2
InChIKeyDQZMNEDSMOFKFR-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 142249229) is ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is C=C.CC1Sc2ccccc2-n2cnnc21.
What is the InChIKey of ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is DQZMNEDSMOFKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S.C2H4/c1-7-10-12-11-6-13(10)8-4-2-3-5-9(8)14-7;1-2/h2-7H,1H3;1-2H2.
What are the key properties of ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 231.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;4-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 142249229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).