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

C12H12N4O2S — CID 171344615

IUPAC2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol
SMILESCOc1ccc2nc(-c3cn(CCO)nn3)sc2c1
InChIInChI=1S/C12H12N4O2S/c1-18-8-2-3-9-11(6-8)19-12(13-9)10-7-16(4-5-17)15-14-10/h2-3,6-7,17H,4-5H2,1H3
InChIKeyPWKQRGGFYJSMAL-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.56
Rot. Bonds4

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

2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol (PubChem CID 171344615) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol
PubChem CID171344615
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol
SMILESCOc1ccc2nc(-c3cn(CCO)nn3)sc2c1
InChIInChI=1S/C12H12N4O2S/c1-18-8-2-3-9-11(6-8)19-12(13-9)10-7-16(4-5-17)15-14-10/h2-3,6-7,17H,4-5H2,1H3
InChIKeyPWKQRGGFYJSMAL-UHFFFAOYSA-N
XLogP1.56
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol?
The IUPAC name of 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol (CID 171344615) is 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol is COc1ccc2nc(-c3cn(CCO)nn3)sc2c1.
What is the InChIKey of 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol?
The InChIKey is PWKQRGGFYJSMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-18-8-2-3-9-11(6-8)19-12(13-9)10-7-16(4-5-17)15-14-10/h2-3,6-7,17H,4-5H2,1H3.
What are the key properties of 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol?
2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol has a molecular weight of 276.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol is sourced from PubChem (CID 171344615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).