2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C18H16N6OS — CID 142697073

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1n[nH]c(Cn2cnc3ccccc32)n1)Nc1ccccc1
InChIInChI=1S/C18H16N6OS/c25-17(20-13-6-2-1-3-7-13)11-26-18-21-16(22-23-18)10-24-12-19-14-8-4-5-9-15(14)24/h1-9,12H,10-11H2,(H,20,25)(H,21,22,23)
InChIKeyAQLOWHQVICAZDA-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.93
Rot. Bonds6

About 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 142697073) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID142697073
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1n[nH]c(Cn2cnc3ccccc32)n1)Nc1ccccc1
InChIInChI=1S/C18H16N6OS/c25-17(20-13-6-2-1-3-7-13)11-26-18-21-16(22-23-18)10-24-12-19-14-8-4-5-9-15(14)24/h1-9,12H,10-11H2,(H,20,25)(H,21,22,23)
InChIKeyAQLOWHQVICAZDA-UHFFFAOYSA-N
XLogP2.93
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21378825
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1169099
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 2981189
2-[[5-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006010
2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 126389271
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
N-phenyl-2-([1,2,4]triazolo[1,5-c]quinazolin-2-ylsulfanyl)acetamide
CID 17490808
N-[3-(benzimidazol-1-ylmethyl)phenyl]-2-benzylsulfanylacetamide
CID 166200570
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 33395570
N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126391054

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 142697073) is 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1n[nH]c(Cn2cnc3ccccc32)n1)Nc1ccccc1.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is AQLOWHQVICAZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c25-17(20-13-6-2-1-3-7-13)11-26-18-21-16(22-23-18)10-24-12-19-14-8-4-5-9-15(14)24/h1-9,12H,10-11H2,(H,20,25)(H,21,22,23).
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 364.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 142697073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).