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

C27H28N4O2S — CID 4751529

IUPACN-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESCCc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(-c3ccc(CC)cc3)c2=S)cc1
InChIInChI=1S/C27H28N4O2S/c1-3-20-10-14-22(15-11-20)28-26(32)18-30-27(34)31(23-16-12-21(4-2)13-17-23)25(29-30)19-33-24-8-6-5-7-9-24/h5-17H,3-4,18-19H2,1-2H3,(H,28,32)
InChIKeyGVWFARXLCVCJRC-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.75
Rot. Bonds9

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

N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (PubChem CID 4751529) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
PubChem CID4751529
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESCCc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(-c3ccc(CC)cc3)c2=S)cc1
InChIInChI=1S/C27H28N4O2S/c1-3-20-10-14-22(15-11-20)28-26(32)18-30-27(34)31(23-16-12-21(4-2)13-17-23)25(29-30)19-33-24-8-6-5-7-9-24/h5-17H,3-4,18-19H2,1-2H3,(H,28,32)
InChIKeyGVWFARXLCVCJRC-UHFFFAOYSA-N
XLogP5.75
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.75
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-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4751497
N-(4-ethylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6460502
2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 4752568
N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613
2-(4-ethylphenoxy)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 4958186
N-(4-ethylphenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)acetamide
CID 23608927
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(4-ethylphenyl)acetamide
CID 29281514
N-(4-ethylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)acetamide
CID 53048275
N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126250316
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
CID 2387556
3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
CID 10506182

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (CID 4751529) is N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is CCc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(-c3ccc(CC)cc3)c2=S)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The InChIKey is GVWFARXLCVCJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-3-20-10-14-22(15-11-20)28-26(32)18-30-27(34)31(23-16-12-21(4-2)13-17-23)25(29-30)19-33-24-8-6-5-7-9-24/h5-17H,3-4,18-19H2,1-2H3,(H,28,32).
What are the key properties of N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
N-(4-ethylphenyl)-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 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 4751529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).