(2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one

C13H12N4OS — CID 2682582

IUPAC(2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one
SMILESO=C1CCC[C@H]1Sc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C13H12N4OS/c18-10-6-3-7-11(10)19-13-16-15-12-14-8-4-1-2-5-9(8)17(12)13/h1-2,4-5,11H,3,6-7H2,(H,14,15)/t11-/m1/s1
InChIKeyIIOLGSAGUDGLBW-LLVKDONJSA-N
MW272.33 g/mol
LogP2.42
Rot. Bonds2

About (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one

(2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one (PubChem CID 2682582) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one
PubChem CID2682582
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name(2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one
SMILESO=C1CCC[C@H]1Sc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C13H12N4OS/c18-10-6-3-7-11(10)19-13-16-15-12-14-8-4-1-2-5-9(8)17(12)13/h1-2,4-5,11H,3,6-7H2,(H,14,15)/t11-/m1/s1
InChIKeyIIOLGSAGUDGLBW-LLVKDONJSA-N
XLogP2.42
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one?
The IUPAC name of (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one (CID 2682582) is (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one.
What is the SMILES notation for (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one?
The canonical SMILES for (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one is O=C1CCC[C@H]1Sc1n[nH]c2nc3ccccc3n12.
What is the InChIKey of (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one?
The InChIKey is IIOLGSAGUDGLBW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12N4OS/c18-10-6-3-7-11(10)19-13-16-15-12-14-8-4-1-2-5-9(8)17(12)13/h1-2,4-5,11H,3,6-7H2,(H,14,15)/t11-/m1/s1.
What are the key properties of (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one?
(2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one has a molecular weight of 272.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one is sourced from PubChem (CID 2682582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).