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

C18H17N5OS — CID 2448523

IUPACN-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESC[C@@H](NC(=O)CSc1n[nH]c2nc3ccccc3n12)c1ccccc1
InChIInChI=1S/C18H17N5OS/c1-12(13-7-3-2-4-8-13)19-16(24)11-25-18-22-21-17-20-14-9-5-6-10-15(14)23(17)18/h2-10,12H,11H2,1H3,(H,19,24)(H,20,21)/t12-/m1/s1
InChIKeyUJURQHMGIPBAMK-GFCCVEGCSA-N
MW351.44 g/mol
LogP3.18
Rot. Bonds5

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

N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (PubChem CID 2448523) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
PubChem CID2448523
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC NameN-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESC[C@@H](NC(=O)CSc1n[nH]c2nc3ccccc3n12)c1ccccc1
InChIInChI=1S/C18H17N5OS/c1-12(13-7-3-2-4-8-13)19-16(24)11-25-18-22-21-17-20-14-9-5-6-10-15(14)23(17)18/h2-10,12H,11H2,1H3,(H,19,24)(H,20,21)/t12-/m1/s1
InChIKeyUJURQHMGIPBAMK-GFCCVEGCSA-N
XLogP3.18
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[(1S)-1-(furan-2-yl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 40682459
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2617596
N-(2,6-dimethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2469586
N-cyclopropyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2518349
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-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2705274
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2469967
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 4538606
(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040981

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (CID 2448523) is N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is C[C@@H](NC(=O)CSc1n[nH]c2nc3ccccc3n12)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The InChIKey is UJURQHMGIPBAMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-12(13-7-3-2-4-8-13)19-16(24)11-25-18-22-21-17-20-14-9-5-6-10-15(14)23(17)18/h2-10,12H,11H2,1H3,(H,19,24)(H,20,21)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide has a molecular weight of 351.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 2448523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).