1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H19N3O2S — CID 2540256

IUPAC1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C22H19N3O2S/c26-18(20-12-17-8-4-5-9-19(17)27-20)14-28-22-24-23-21(16-10-11-16)25(22)13-15-6-2-1-3-7-15/h1-9,12,16H,10-11,13-14H2
InChIKeyAPVOBUOUZFUYFG-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.93
Rot. Bonds7

About 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2540256) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2540256
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C22H19N3O2S/c26-18(20-12-17-8-4-5-9-19(17)27-20)14-28-22-24-23-21(16-10-11-16)25(22)13-15-6-2-1-3-7-15/h1-9,12,16H,10-11,13-14H2
InChIKeyAPVOBUOUZFUYFG-UHFFFAOYSA-N
XLogP4.93
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086
1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8722989
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7903976
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N,N-dimethylacetamide
CID 17477978
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 1457445
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1457435
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 40622833
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 30665324

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2540256) is 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is APVOBUOUZFUYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-18(20-12-17-8-4-5-9-19(17)27-20)14-28-22-24-23-21(16-10-11-16)25(22)13-15-6-2-1-3-7-15/h1-9,12,16H,10-11,13-14H2.
What are the key properties of 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 389.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2540256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).