1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol

C18H16ClN3O2S2 — CID 46797261

IUPAC1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
SMILESOC(COCc1ccc(Cl)cc1)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C18H16ClN3O2S2/c19-13-7-5-12(6-8-13)9-24-10-14(23)11-25-17-20-21-18-22(17)15-3-1-2-4-16(15)26-18/h1-8,14,23H,9-11H2
InChIKeyRNMGTHFAWXHUNG-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.27
Rot. Bonds7

About 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol

1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol (PubChem CID 46797261) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
PubChem CID46797261
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC Name1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
SMILESOC(COCc1ccc(Cl)cc1)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C18H16ClN3O2S2/c19-13-7-5-12(6-8-13)9-24-10-14(23)11-25-17-20-21-18-22(17)15-3-1-2-4-16(15)26-18/h1-8,14,23H,9-11H2
InChIKeyRNMGTHFAWXHUNG-UHFFFAOYSA-N
XLogP4.27
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol (CID 46797261) is 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol is OC(COCc1ccc(Cl)cc1)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?
The InChIKey is RNMGTHFAWXHUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c19-13-7-5-12(6-8-13)9-24-10-14(23)11-25-17-20-21-18-22(17)15-3-1-2-4-16(15)26-18/h1-8,14,23H,9-11H2.
What are the key properties of 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?
1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol has a molecular weight of 405.93 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 46797261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).