6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one

C12H13N3O2S — CID 76900255

IUPAC6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one
SMILESCCCCOc1ccc2c(c1)sc1n[nH]c(=O)n12
InChIInChI=1S/C12H13N3O2S/c1-2-3-6-17-8-4-5-9-10(7-8)18-12-14-13-11(16)15(9)12/h4-5,7H,2-3,6H2,1H3,(H,13,16)
InChIKeyVRRXZOJTZXYPEO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.42
Rot. Bonds4

About 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one

6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one (PubChem CID 76900255) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one
PubChem CID76900255
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one
SMILESCCCCOc1ccc2c(c1)sc1n[nH]c(=O)n12
InChIInChI=1S/C12H13N3O2S/c1-2-3-6-17-8-4-5-9-10(7-8)18-12-14-13-11(16)15(9)12/h4-5,7H,2-3,6H2,1H3,(H,13,16)
InChIKeyVRRXZOJTZXYPEO-UHFFFAOYSA-N
XLogP2.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one?
The IUPAC name of 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one (CID 76900255) is 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one.
What is the SMILES notation for 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one?
The canonical SMILES for 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one is CCCCOc1ccc2c(c1)sc1n[nH]c(=O)n12.
What is the InChIKey of 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one?
The InChIKey is VRRXZOJTZXYPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-3-6-17-8-4-5-9-10(7-8)18-12-14-13-11(16)15(9)12/h4-5,7H,2-3,6H2,1H3,(H,13,16).
What are the key properties of 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one?
6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one has a molecular weight of 263.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 76900255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).