N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide

C27H28N4O2S — CID 4751497

IUPACN-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESCCc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cccc(C)c3C)c2=S)cc1
InChIInChI=1S/C27H28N4O2S/c1-4-21-13-15-22(16-14-21)31-25(18-33-23-10-6-5-7-11-23)29-30(27(31)34)17-26(32)28-24-12-8-9-19(2)20(24)3/h5-16H,4,17-18H2,1-3H3,(H,28,32)
InChIKeyVTUCAAGTCIXELM-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.80
Rot. Bonds8

About N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (PubChem CID 4751497) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
PubChem CID4751497
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESCCc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cccc(C)c3C)c2=S)cc1
InChIInChI=1S/C27H28N4O2S/c1-4-21-13-15-22(16-14-21)31-25(18-33-23-10-6-5-7-11-23)29-30(27(31)34)17-26(32)28-24-12-8-9-19(2)20(24)3/h5-16H,4,17-18H2,1-3H3,(H,28,32)
InChIKeyVTUCAAGTCIXELM-UHFFFAOYSA-N
XLogP5.80
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4751529
2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 4751645
N-(2,3-dimethylphenyl)-4-(phenoxymethyl)benzamide
CID 7946940
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 29104160
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153799
N-(2,3-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662383
3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate
CID 22306785
ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1163703
N-(2,3-dimethylphenyl)-2-[4-(4-ethylbenzoyl)piperazin-1-yl]acetamide
CID 27859906
N-(2,3-dimethylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)acetamide
CID 53048265

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (CID 4751497) is N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is CCc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3cccc(C)c3C)c2=S)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The InChIKey is VTUCAAGTCIXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-4-21-13-15-22(16-14-21)31-25(18-33-23-10-6-5-7-11-23)29-30(27(31)34)17-26(32)28-24-12-8-9-19(2)20(24)3/h5-16H,4,17-18H2,1-3H3,(H,28,32).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide has a molecular weight of 472.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 4751497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).