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

C16H15N3O2S — CID 8722989

IUPAC1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2cc3ccccc3o2)n1C1CC1
InChIInChI=1S/C16H15N3O2S/c1-10-17-18-16(19(10)12-6-7-12)22-9-13(20)15-8-11-4-2-3-5-14(11)21-15/h2-5,8,12H,6-7,9H2,1H3
InChIKeyQZTVJORFPZGDBB-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.64
Rot. Bonds5

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

1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 8722989) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID8722989
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2cc3ccccc3o2)n1C1CC1
InChIInChI=1S/C16H15N3O2S/c1-10-17-18-16(19(10)12-6-7-12)22-9-13(20)15-8-11-4-2-3-5-14(11)21-15/h2-5,8,12H,6-7,9H2,1H3
InChIKeyQZTVJORFPZGDBB-UHFFFAOYSA-N
XLogP3.64
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2540256
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9378001
1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3902834
1-(1-benzofuran-2-yl)-2-(3-methylphenyl)sulfanylethanone
CID 61243446
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 17399832
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39967343
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7416963
1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8723248
1-(1-benzofuran-2-yl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 63737144
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7682773
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 8723065

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 8722989) is 1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2cc3ccccc3o2)n1C1CC1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QZTVJORFPZGDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-17-18-16(19(10)12-6-7-12)22-9-13(20)15-8-11-4-2-3-5-14(11)21-15/h2-5,8,12H,6-7,9H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 313.38 g/mol, XLogP of 3.64, 5 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-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 8722989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).