N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C23H28N4O2S — CID 24548404

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H28N4O2S/c1-16-6-5-7-17(14-16)21-25-26-22(30)27(21)15-20(28)24-12-13-29-19-10-8-18(9-11-19)23(2,3)4/h5-11,14H,12-13,15H2,1-4H3,(H,24,28)(H,26,30)
InChIKeyRJLOWROXVOKWGV-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.41
Rot. Bonds7

About N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 24548404) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID24548404
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H28N4O2S/c1-16-6-5-7-17(14-16)21-25-26-22(30)27(21)15-20(28)24-12-13-29-19-10-8-18(9-11-19)23(2,3)4/h5-11,14H,12-13,15H2,1-4H3,(H,24,28)(H,26,30)
InChIKeyRJLOWROXVOKWGV-UHFFFAOYSA-N
XLogP4.41
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24549684
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17481858
N-[3-(cyclopropylmethoxy)propyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18120952
N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27859340
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17488484
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 27623493
N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
CID 55854789
N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55734434
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554277

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 24548404) is N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is RJLOWROXVOKWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16-6-5-7-17(14-16)21-25-26-22(30)27(21)15-20(28)24-12-13-29-19-10-8-18(9-11-19)23(2,3)4/h5-11,14H,12-13,15H2,1-4H3,(H,24,28)(H,26,30).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 24548404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).