1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol

C15H17N3OS2 — CID 47556004

IUPAC1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol
SMILESOC1(CSc2nnc3sc4ccccc4n23)CCCCC1
InChIInChI=1S/C15H17N3OS2/c19-15(8-4-1-5-9-15)10-20-13-16-17-14-18(13)11-6-2-3-7-12(11)21-14/h2-3,6-7,19H,1,4-5,8-10H2
InChIKeyPPCLDKRTUXBRFO-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.73
Rot. Bonds3

About 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol

1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol (PubChem CID 47556004) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol
PubChem CID47556004
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol
SMILESOC1(CSc2nnc3sc4ccccc4n23)CCCCC1
InChIInChI=1S/C15H17N3OS2/c19-15(8-4-1-5-9-15)10-20-13-16-17-14-18(13)11-6-2-3-7-12(11)21-14/h2-3,6-7,19H,1,4-5,8-10H2
InChIKeyPPCLDKRTUXBRFO-UHFFFAOYSA-N
XLogP3.73
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol?
The IUPAC name of 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol (CID 47556004) is 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol.
What is the SMILES notation for 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol?
The canonical SMILES for 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol is OC1(CSc2nnc3sc4ccccc4n23)CCCCC1.
What is the InChIKey of 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol?
The InChIKey is PPCLDKRTUXBRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c19-15(8-4-1-5-9-15)10-20-13-16-17-14-18(13)11-6-2-3-7-12(11)21-14/h2-3,6-7,19H,1,4-5,8-10H2.
What are the key properties of 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol?
1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol has a molecular weight of 319.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol is sourced from PubChem (CID 47556004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).