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

C18H16FN5OS — CID 25340361

IUPAC(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
SMILESCC[C@@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H16FN5OS/c1-2-15(16(25)20-12-9-7-11(19)8-10-12)26-18-23-22-17-21-13-5-3-4-6-14(13)24(17)18/h3-10,15H,2H2,1H3,(H,20,25)(H,21,22)/t15-/m1/s1
InChIKeyPYNLUGSERHMYOV-OAHLLOKOSA-N
MW369.43 g/mol
LogP3.86
Rot. Bonds5

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

(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide (PubChem CID 25340361) has the molecular formula C18H16FN5OS and a molecular weight of 369.43 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide.

Molecular Properties

Compound Name(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
PubChem CID25340361
Molecular FormulaC18H16FN5OS
Molecular Weight369.43 g/mol
Exact Mass369.11
IUPAC Name(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
SMILESCC[C@@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H16FN5OS/c1-2-15(16(25)20-12-9-7-11(19)8-10-12)26-18-23-22-17-21-13-5-3-4-6-14(13)24(17)18/h3-10,15H,2H2,1H3,(H,20,25)(H,21,22)/t15-/m1/s1
InChIKeyPYNLUGSERHMYOV-OAHLLOKOSA-N
XLogP3.86
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332157
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332156
(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
(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617602
(2S)-N-(3-chlorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617544
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
N-(2,6-diethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2634212
N-(1-ethylbenzimidazol-2-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2773086
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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide?
The IUPAC name of (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide (CID 25340361) is (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide.
What is the SMILES notation for (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide?
The canonical SMILES for (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide is CC[C@@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide?
The InChIKey is PYNLUGSERHMYOV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16FN5OS/c1-2-15(16(25)20-12-9-7-11(19)8-10-12)26-18-23-22-17-21-13-5-3-4-6-14(13)24(17)18/h3-10,15H,2H2,1H3,(H,20,25)(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide?
(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide has a molecular weight of 369.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide is sourced from PubChem (CID 25340361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).