1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one

C18H16N4OS — CID 16506211

IUPAC1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one
SMILESO=C(CCCSc1n[nH]c2nc3ccccc3n12)c1ccccc1
InChIInChI=1S/C18H16N4OS/c23-16(13-7-2-1-3-8-13)11-6-12-24-18-21-20-17-19-14-9-4-5-10-15(14)22(17)18/h1-5,7-10H,6,11-12H2,(H,19,20)
InChIKeyZBXPLGWDTYLUOU-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.97
Rot. Bonds6

About 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one

1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one (PubChem CID 16506211) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one
PubChem CID16506211
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one
SMILESO=C(CCCSc1n[nH]c2nc3ccccc3n12)c1ccccc1
InChIInChI=1S/C18H16N4OS/c23-16(13-7-2-1-3-8-13)11-6-12-24-18-21-20-17-19-14-9-4-5-10-15(14)22(17)18/h1-5,7-10H,6,11-12H2,(H,19,20)
InChIKeyZBXPLGWDTYLUOU-UHFFFAOYSA-N
XLogP3.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(1-Benzotriazolylmethyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(2-fluorophenyl)ethanone
CID 1165982
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 2436081
2-[2-Imino-4-(2-methylsulfanylbenzimidazol-1-yl)-1,3-thiazol-3-yl]-1-phenylethanone;hydrobromide
CID 156011466
2-(1H-Benzimidazol-2-ylsulfanyl)-1-phenylethanone
CID 416615
2-(1H-benzimidazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone
CID 3710344
2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-p-tolyl-ethanone
CID 644912
2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-fluoro-phenyl)-ethanone
CID 654598
2-(1H-Benzimidazol-2-ylthio)-1-(4-fluorophenyl)ethanone
CID 579753
2-Propen-1-one, 3-((1H-benzimidazol-2-yl)thio)-1-phenyl-, (Z)-
CID 24843707
2-((5-(1H-1,2,3-Benzotriazol-1-ylmethyl)-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl)-1-phenylethanone
CID 1242125
2-[[3-(4-Chlorobenzoyl)-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl]sulfanyl]-1-phenyl-ethanone
CID 49767583
2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone
CID 5030573

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one?
The IUPAC name of 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one (CID 16506211) is 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one.
What is the SMILES notation for 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one?
The canonical SMILES for 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one is O=C(CCCSc1n[nH]c2nc3ccccc3n12)c1ccccc1.
What is the InChIKey of 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one?
The InChIKey is ZBXPLGWDTYLUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c23-16(13-7-2-1-3-8-13)11-6-12-24-18-21-20-17-19-14-9-4-5-10-15(14)22(17)18/h1-5,7-10H,6,11-12H2,(H,19,20).
What are the key properties of 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one?
1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one has a molecular weight of 336.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one is sourced from PubChem (CID 16506211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).