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

C19H14F2N4O2S — CID 18773647

IUPAC2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C19H14F2N4O2S/c1-25-18(16-8-11-4-2-3-5-15(11)27-16)23-24-19(25)28-10-17(26)22-14-7-6-12(20)9-13(14)21/h2-9H,10H2,1H3,(H,22,26)
InChIKeyCYUHRRIUUVBTAS-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.24
Rot. Bonds5

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

2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 18773647) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
PubChem CID18773647
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C19H14F2N4O2S/c1-25-18(16-8-11-4-2-3-5-15(11)27-16)23-24-19(25)28-10-17(26)22-14-7-6-12(20)9-13(14)21/h2-9H,10H2,1H3,(H,22,26)
InChIKeyCYUHRRIUUVBTAS-UHFFFAOYSA-N
XLogP4.24
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 18773646
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 17019444
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 17019508
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-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
(2S)-2-[[5-(1-benzofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 51465841
N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727384
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126352996
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1262424
N-(2-fluorophenyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500604
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]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 18773647) is 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is CYUHRRIUUVBTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c1-25-18(16-8-11-4-2-3-5-15(11)27-16)23-24-19(25)28-10-17(26)22-14-7-6-12(20)9-13(14)21/h2-9H,10H2,1H3,(H,22,26).
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 400.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 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]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 18773647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).