N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23FN4O3S — CID 1373342

IUPACN-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN4O3S/c1-17-4-3-5-22(14-17)33-15-23-28-29-25(30(23)20-10-12-21(32-2)13-11-20)34-16-24(31)27-19-8-6-18(26)7-9-19/h3-14H,15-16H2,1-2H3,(H,27,31)
InChIKeyWCSHEJUBKXSNKP-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.03
Rot. Bonds9

About N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1373342) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1373342
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC NameN-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN4O3S/c1-17-4-3-5-22(14-17)33-15-23-28-29-25(30(23)20-10-12-21(32-2)13-11-20)34-16-24(31)27-19-8-6-18(26)7-9-19/h3-14H,15-16H2,1-2H3,(H,27,31)
InChIKeyWCSHEJUBKXSNKP-UHFFFAOYSA-N
XLogP5.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1079666
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17305360
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138525
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17136910
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033379

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1373342) is N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WCSHEJUBKXSNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-17-4-3-5-22(14-17)33-15-23-28-29-25(30(23)20-10-12-21(32-2)13-11-20)34-16-24(31)27-19-8-6-18(26)7-9-19/h3-14H,15-16H2,1-2H3,(H,27,31).
What are the key properties of N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 478.55 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1373342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).