(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate

C11H9N4O2S- — CID 2060293

IUPAC(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)[O-]
InChIInChI=1S/C11H10N4O2S/c1-6(9(16)17)18-11-14-13-10-12-7-4-2-3-5-8(7)15(10)11/h2-6H,1H3,(H,12,13)(H,16,17)/p-1/t6-/m0/s1
InChIKeyAQXOMXLPRDVPIC-LURJTMIESA-M
MW261.29 g/mol
LogP0.44
Rot. Bonds3

About (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate

(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate (PubChem CID 2060293) has the molecular formula C11H9N4O2S- and a molecular weight of 261.29 g/mol. Its IUPAC name is (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
PubChem CID2060293
Molecular FormulaC11H9N4O2S-
Molecular Weight261.29 g/mol
Exact Mass261.05
IUPAC Name(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)[O-]
InChIInChI=1S/C11H10N4O2S/c1-6(9(16)17)18-11-14-13-10-12-7-4-2-3-5-8(7)15(10)11/h2-6H,1H3,(H,12,13)(H,16,17)/p-1/t6-/m0/s1
InChIKeyAQXOMXLPRDVPIC-LURJTMIESA-M
XLogP0.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040982
(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040981
1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 18091319
1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoyl]imidazolidin-2-one
CID 17399038
(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 18091322
(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617619
(2S)-N-(3-chlorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617544
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 40678913
(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617602
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2448523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate?
The IUPAC name of (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate (CID 2060293) is (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate.
What is the SMILES notation for (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate?
The canonical SMILES for (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate is C[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)[O-].
What is the InChIKey of (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate?
The InChIKey is AQXOMXLPRDVPIC-LURJTMIESA-M. The full InChI is InChI=1S/C11H10N4O2S/c1-6(9(16)17)18-11-14-13-10-12-7-4-2-3-5-8(7)15(10)11/h2-6H,1H3,(H,12,13)(H,16,17)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate?
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate has a molecular weight of 261.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate is sourced from PubChem (CID 2060293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).