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

C21H24N4O2S — CID 24549684

IUPACN-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCOc2ccc(C)cc2C)c1
InChIInChI=1S/C21H24N4O2S/c1-14-5-4-6-17(12-14)20-23-24-21(28)25(20)13-19(26)22-9-10-27-18-8-7-15(2)11-16(18)3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,26)(H,24,28)
InChIKeyVFMULRRBQCATJS-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.73
Rot. Bonds7

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

N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 24549684) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID24549684
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCOc2ccc(C)cc2C)c1
InChIInChI=1S/C21H24N4O2S/c1-14-5-4-6-17(12-14)20-23-24-21(28)25(20)13-19(26)22-9-10-27-18-8-7-15(2)11-16(18)3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,26)(H,24,28)
InChIKeyVFMULRRBQCATJS-UHFFFAOYSA-N
XLogP3.73
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.73
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-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24548404
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-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
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-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27859340
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554277
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55725443
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide
CID 24553530

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 24549684) is N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(2,4-dimethylphenoxy)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)cc2C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is VFMULRRBQCATJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-5-4-6-17(12-14)20-23-24-21(28)25(20)13-19(26)22-9-10-27-18-8-7-15(2)11-16(18)3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,26)(H,24,28).
What are the key properties of N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 24549684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).