N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H20Cl2N4O2S — CID 2026391

IUPACN-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C24H20Cl2N4O2S/c1-16-7-9-20(10-8-16)30-22(14-32-21-5-3-2-4-6-21)28-29-24(30)33-15-23(31)27-19-12-17(25)11-18(26)13-19/h2-13H,14-15H2,1H3,(H,27,31)
InChIKeyNHTRSIUFZJYIDW-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.19
Rot. Bonds8

About N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2026391) has the molecular formula C24H20Cl2N4O2S and a molecular weight of 499.42 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2026391
Molecular FormulaC24H20Cl2N4O2S
Molecular Weight499.42 g/mol
Exact Mass498.07
IUPAC NameN-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C24H20Cl2N4O2S/c1-16-7-9-20(10-8-16)30-22(14-32-21-5-3-2-4-6-21)28-29-24(30)33-15-23(31)27-19-12-17(25)11-18(26)13-19/h2-13H,14-15H2,1H3,(H,27,31)
InChIKeyNHTRSIUFZJYIDW-UHFFFAOYSA-N
XLogP6.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-phenylacetamide
CID 1156322
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5113980
2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1023267
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3397453
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 45135318
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2028490
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
N-(2,4-dichlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2030770
N-(5-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3431395
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2026577

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2026391) is N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NHTRSIUFZJYIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2S/c1-16-7-9-20(10-8-16)30-22(14-32-21-5-3-2-4-6-21)28-29-24(30)33-15-23(31)27-19-12-17(25)11-18(26)13-19/h2-13H,14-15H2,1H3,(H,27,31).
What are the key properties of N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 499.42 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2026391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).