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

C13H14N4O2S — CID 154729318

IUPAC3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol
SMILESCOc1ccc2nc(-c3cn(CCCO)nn3)sc2c1
InChIInChI=1S/C13H14N4O2S/c1-19-9-3-4-10-12(7-9)20-13(14-10)11-8-17(16-15-11)5-2-6-18/h3-4,7-8,18H,2,5-6H2,1H3
InChIKeyRGELJIVIYGCVEA-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.95
Rot. Bonds5

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

3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol (PubChem CID 154729318) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol
PubChem CID154729318
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol
SMILESCOc1ccc2nc(-c3cn(CCCO)nn3)sc2c1
InChIInChI=1S/C13H14N4O2S/c1-19-9-3-4-10-12(7-9)20-13(14-10)11-8-17(16-15-11)5-2-6-18/h3-4,7-8,18H,2,5-6H2,1H3
InChIKeyRGELJIVIYGCVEA-UHFFFAOYSA-N
XLogP1.95
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol (CID 154729318) is 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol is COc1ccc2nc(-c3cn(CCCO)nn3)sc2c1.
What is the InChIKey of 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol?
The InChIKey is RGELJIVIYGCVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-19-9-3-4-10-12(7-9)20-13(14-10)11-8-17(16-15-11)5-2-6-18/h3-4,7-8,18H,2,5-6H2,1H3.
What are the key properties of 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol?
3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol has a molecular weight of 290.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]propan-1-ol is sourced from PubChem (CID 154729318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).