4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine

C19H17N5OS — CID 70690896

IUPAC4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine
SMILESc1ccc(-c2cn(-c3ccc4nc(N5CCOCC5)sc4c3)nn2)cc1
InChIInChI=1S/C19H17N5OS/c1-2-4-14(5-3-1)17-13-24(22-21-17)15-6-7-16-18(12-15)26-19(20-16)23-8-10-25-11-9-23/h1-7,12-13H,8-11H2
InChIKeyAQLOQSLNWCBJRI-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.38
Rot. Bonds3

About 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine

4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine (PubChem CID 70690896) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine
PubChem CID70690896
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine
SMILESc1ccc(-c2cn(-c3ccc4nc(N5CCOCC5)sc4c3)nn2)cc1
InChIInChI=1S/C19H17N5OS/c1-2-4-14(5-3-1)17-13-24(22-21-17)15-6-7-16-18(12-15)26-19(20-16)23-8-10-25-11-9-23/h1-7,12-13H,8-11H2
InChIKeyAQLOQSLNWCBJRI-UHFFFAOYSA-N
XLogP3.38
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine?
The IUPAC name of 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine (CID 70690896) is 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine.
What is the SMILES notation for 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine?
The canonical SMILES for 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine is c1ccc(-c2cn(-c3ccc4nc(N5CCOCC5)sc4c3)nn2)cc1.
What is the InChIKey of 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine?
The InChIKey is AQLOQSLNWCBJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-2-4-14(5-3-1)17-13-24(22-21-17)15-6-7-16-18(12-15)26-19(20-16)23-8-10-25-11-9-23/h1-7,12-13H,8-11H2.
What are the key properties of 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine?
4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine has a molecular weight of 363.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-phenyltriazol-1-yl)-1,3-benzothiazol-2-yl]morpholine is sourced from PubChem (CID 70690896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).