3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

C22H19N5O2S — CID 9113738

IUPAC3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C22H19N5O2S/c28-21-23-17-10-4-5-11-18(17)26(21)13-7-15-30-22-25-24-20(19-12-6-14-29-19)27(22)16-8-2-1-3-9-16/h1-6,8-12,14H,7,13,15H2,(H,23,28)
InChIKeyLVSGTBFPXQKCKU-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.35
Rot. Bonds7

About 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 9113738) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID9113738
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C22H19N5O2S/c28-21-23-17-10-4-5-11-18(17)26(21)13-7-15-30-22-25-24-20(19-12-6-14-29-19)27(22)16-8-2-1-3-9-16/h1-6,8-12,14H,7,13,15H2,(H,23,28)
InChIKeyLVSGTBFPXQKCKU-UHFFFAOYSA-N
XLogP4.35
TPSA81.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686070
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one
CID 18194733
3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 9116573
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2369149
3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 16541162
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 2409315
1-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2633303
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (CID 9113738) is 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is LVSGTBFPXQKCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-21-23-17-10-4-5-11-18(17)26(21)13-7-15-30-22-25-24-20(19-12-6-14-29-19)27(22)16-8-2-1-3-9-16/h1-6,8-12,14H,7,13,15H2,(H,23,28).
What are the key properties of 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 417.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 9113738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).