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

C23H19N5OS — CID 2617619

IUPAC(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19N5OS/c1-15(30-23-27-26-22-25-19-13-7-8-14-20(19)28(22)23)21(29)24-18-12-6-5-11-17(18)16-9-3-2-4-10-16/h2-15H,1H3,(H,24,29)(H,25,26)/t15-/m0/s1
InChIKeyDQPCGPBRDGOIFQ-HNNXBMFYSA-N
MW413.51 g/mol
LogP5.00
Rot. Bonds5

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

(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (PubChem CID 2617619) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
PubChem CID2617619
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19N5OS/c1-15(30-23-27-26-22-25-19-13-7-8-14-20(19)28(22)23)21(29)24-18-12-6-5-11-17(18)16-9-3-2-4-10-16/h2-15H,1H3,(H,24,29)(H,25,26)/t15-/m0/s1
InChIKeyDQPCGPBRDGOIFQ-HNNXBMFYSA-N
XLogP5.00
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 55.00
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
(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)-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-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
(2R)-N-(2-phenylphenyl)-2-quinolin-2-ylsulfanylpropanamide
CID 7754955
1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 18091319
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 30238346

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (CID 2617619) is (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is C[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The InChIKey is DQPCGPBRDGOIFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-15(30-23-27-26-22-25-19-13-7-8-14-20(19)28(22)23)21(29)24-18-12-6-5-11-17(18)16-9-3-2-4-10-16/h2-15H,1H3,(H,24,29)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide has a molecular weight of 413.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 2617619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).