2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C23H22FN5O2S — CID 650362

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H22FN5O2S/c1-16-4-10-19(11-5-16)29-21(14-25-18-8-6-17(24)7-9-18)27-28-23(29)32-15-22(30)26-13-20-3-2-12-31-20/h2-12,25H,13-15H2,1H3,(H,26,30)
InChIKeyDAFKQJJGDTZTIR-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.33
Rot. Bonds9

About 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 650362) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID650362
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H22FN5O2S/c1-16-4-10-19(11-5-16)29-21(14-25-18-8-6-17(24)7-9-18)27-28-23(29)32-15-22(30)26-13-20-3-2-12-31-20/h2-12,25H,13-15H2,1H3,(H,26,30)
InChIKeyDAFKQJJGDTZTIR-UHFFFAOYSA-N
XLogP4.33
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047759
2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1155217
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2397651
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143158
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1170273
N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047779
acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline
CID 143108399
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170
N-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660206

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 650362) is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)NCc2ccco2)cc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is DAFKQJJGDTZTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-16-4-10-19(11-5-16)29-21(14-25-18-8-6-17(24)7-9-18)27-28-23(29)32-15-22(30)26-13-20-3-2-12-31-20/h2-12,25H,13-15H2,1H3,(H,26,30).
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 451.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 650362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).