2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C19H15N3O2S — CID 1262424

IUPAC2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C19H15N3O2S/c1-22-18(17-11-14-9-5-6-10-16(14)24-17)20-21-19(22)25-12-15(23)13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyCLZCAEFHRIBNST-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.20
Rot. Bonds5

About 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1262424) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1262424
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C19H15N3O2S/c1-22-18(17-11-14-9-5-6-10-16(14)24-17)20-21-19(22)25-12-15(23)13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyCLZCAEFHRIBNST-UHFFFAOYSA-N
XLogP4.20
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone with MolForge

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Related Compounds

3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
CID 9422192
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 18773646
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2221871
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4636952
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 18773647
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 4015517
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1092840
3-(1-benzofuran-2-yl)-5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 126336194
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 865794
3-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]chromen-2-one
CID 9422205
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126338640
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2226207

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1262424) is 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is CLZCAEFHRIBNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-22-18(17-11-14-9-5-6-10-16(14)24-17)20-21-19(22)25-12-15(23)13-7-3-2-4-8-13/h2-11H,12H2,1H3.
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 349.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1262424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).