8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol

C18H24N4O2S — CID 171355598

IUPAC8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol
SMILESCOc1ccc2nc(-c3cn(CCCCCCCCO)nn3)sc2c1
InChIInChI=1S/C18H24N4O2S/c1-24-14-8-9-15-17(12-14)25-18(19-15)16-13-22(21-20-16)10-6-4-2-3-5-7-11-23/h8-9,12-13,23H,2-7,10-11H2,1H3
InChIKeyYBSIZIMJPWIBJJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.90
Rot. Bonds10

About 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol

8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol (PubChem CID 171355598) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol.

Molecular Properties

Compound Name8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol
PubChem CID171355598
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol
SMILESCOc1ccc2nc(-c3cn(CCCCCCCCO)nn3)sc2c1
InChIInChI=1S/C18H24N4O2S/c1-24-14-8-9-15-17(12-14)25-18(19-15)16-13-22(21-20-16)10-6-4-2-3-5-7-11-23/h8-9,12-13,23H,2-7,10-11H2,1H3
InChIKeyYBSIZIMJPWIBJJ-UHFFFAOYSA-N
XLogP3.90
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol?
The IUPAC name of 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol (CID 171355598) is 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol.
What is the SMILES notation for 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol?
The canonical SMILES for 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol is COc1ccc2nc(-c3cn(CCCCCCCCO)nn3)sc2c1.
What is the InChIKey of 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol?
The InChIKey is YBSIZIMJPWIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-24-14-8-9-15-17(12-14)25-18(19-15)16-13-22(21-20-16)10-6-4-2-3-5-7-11-23/h8-9,12-13,23H,2-7,10-11H2,1H3.
What are the key properties of 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol?
8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol has a molecular weight of 360.48 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol is sourced from PubChem (CID 171355598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).