(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide

C13H15N5OS — CID 41040981

IUPAC(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESCCNC(=O)[C@@H](C)Sc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C13H15N5OS/c1-3-14-11(19)8(2)20-13-17-16-12-15-9-6-4-5-7-10(9)18(12)13/h4-8H,3H2,1-2H3,(H,14,19)(H,15,16)/t8-/m1/s1
InChIKeyXHIQYOKTXODUAR-MRVPVSSYSA-N
MW289.36 g/mol
LogP1.83
Rot. Bonds4

About (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide

(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (PubChem CID 41040981) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
PubChem CID41040981
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESCCNC(=O)[C@@H](C)Sc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C13H15N5OS/c1-3-14-11(19)8(2)20-13-17-16-12-15-9-6-4-5-7-10(9)18(12)13/h4-8H,3H2,1-2H3,(H,14,19)(H,15,16)/t8-/m1/s1
InChIKeyXHIQYOKTXODUAR-MRVPVSSYSA-N
XLogP1.83
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040982
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
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
(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
(2S)-N-(3-chlorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617544
1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 18091319
(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
(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25340361
(2R)-N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 40654359
1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoyl]imidazolidin-2-one
CID 17399038

Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (CID 41040981) is (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is CCNC(=O)[C@@H](C)Sc1n[nH]c2nc3ccccc3n12.
What is the InChIKey of (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The InChIKey is XHIQYOKTXODUAR-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-3-14-11(19)8(2)20-13-17-16-12-15-9-6-4-5-7-10(9)18(12)13/h4-8H,3H2,1-2H3,(H,14,19)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide has a molecular weight of 289.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 41040981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).