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

C14H16N4O3S — CID 171345512

IUPAC2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol
SMILESCOc1ccc2nc(-c3cn(CCOCCO)nn3)sc2c1
InChIInChI=1S/C14H16N4O3S/c1-20-10-2-3-11-13(8-10)22-14(15-11)12-9-18(17-16-12)4-6-21-7-5-19/h2-3,8-9,19H,4-7H2,1H3
InChIKeyBKWYEWKCRPQQLO-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.57
Rot. Bonds7

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

2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol (PubChem CID 171345512) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol
PubChem CID171345512
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol
SMILESCOc1ccc2nc(-c3cn(CCOCCO)nn3)sc2c1
InChIInChI=1S/C14H16N4O3S/c1-20-10-2-3-11-13(8-10)22-14(15-11)12-9-18(17-16-12)4-6-21-7-5-19/h2-3,8-9,19H,4-7H2,1H3
InChIKeyBKWYEWKCRPQQLO-UHFFFAOYSA-N
XLogP1.57
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol (CID 171345512) is 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol is COc1ccc2nc(-c3cn(CCOCCO)nn3)sc2c1.
What is the InChIKey of 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol?
The InChIKey is BKWYEWKCRPQQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-20-10-2-3-11-13(8-10)22-14(15-11)12-9-18(17-16-12)4-6-21-7-5-19/h2-3,8-9,19H,4-7H2,1H3.
What are the key properties of 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol?
2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol has a molecular weight of 320.37 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 171345512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).