7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol

C17H22N4O2S — CID 171343406

IUPAC7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol
SMILESCOc1ccc2nc(-c3cn(CCCCCCCO)nn3)sc2c1
InChIInChI=1S/C17H22N4O2S/c1-23-13-7-8-14-16(11-13)24-17(18-14)15-12-21(20-19-15)9-5-3-2-4-6-10-22/h7-8,11-12,22H,2-6,9-10H2,1H3
InChIKeyOFKARVFSHWKASN-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.51
Rot. Bonds9

About 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol

7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol (PubChem CID 171343406) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol.

Molecular Properties

Compound Name7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol
PubChem CID171343406
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol
SMILESCOc1ccc2nc(-c3cn(CCCCCCCO)nn3)sc2c1
InChIInChI=1S/C17H22N4O2S/c1-23-13-7-8-14-16(11-13)24-17(18-14)15-12-21(20-19-15)9-5-3-2-4-6-10-22/h7-8,11-12,22H,2-6,9-10H2,1H3
InChIKeyOFKARVFSHWKASN-UHFFFAOYSA-N
XLogP3.51
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.51
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 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol?
The IUPAC name of 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol (CID 171343406) is 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol.
What is the SMILES notation for 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol?
The canonical SMILES for 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol is COc1ccc2nc(-c3cn(CCCCCCCO)nn3)sc2c1.
What is the InChIKey of 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol?
The InChIKey is OFKARVFSHWKASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-23-13-7-8-14-16(11-13)24-17(18-14)15-12-21(20-19-15)9-5-3-2-4-6-10-22/h7-8,11-12,22H,2-6,9-10H2,1H3.
What are the key properties of 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol?
7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol has a molecular weight of 346.46 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(6-methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol is sourced from PubChem (CID 171343406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).