2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide

C22H26N5O2S+ — CID 135630129

IUPAC2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCC/C(=N\NC(=O)CSc1n[nH]c(-c2ccc(C)cc2)[n+]1CC)c1ccc(O)cc1
InChIInChI=1S/C22H25N5O2S/c1-4-19(16-10-12-18(28)13-11-16)23-24-20(29)14-30-22-26-25-21(27(22)5-2)17-8-6-15(3)7-9-17/h6-13H,4-5,14H2,1-3H3,(H2,23,24,28,29)/p+1
InChIKeyOWZSYIDXWPDILE-UHFFFAOYSA-O
MW424.55 g/mol
LogP3.42
Rot. Bonds8

About 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide

2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 135630129) has the molecular formula C22H26N5O2S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
PubChem CID135630129
Molecular FormulaC22H26N5O2S+
Molecular Weight424.55 g/mol
Exact Mass424.18
IUPAC Name2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCC/C(=N\NC(=O)CSc1n[nH]c(-c2ccc(C)cc2)[n+]1CC)c1ccc(O)cc1
InChIInChI=1S/C22H25N5O2S/c1-4-19(16-10-12-18(28)13-11-16)23-24-20(29)14-30-22-26-25-21(27(22)5-2)17-8-6-15(3)7-9-17/h6-13H,4-5,14H2,1-3H3,(H2,23,24,28,29)/p+1
InChIKeyOWZSYIDXWPDILE-UHFFFAOYSA-O
XLogP3.42
TPSA94.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135650856
2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135632124
N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 4649542
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 3998789
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 6813975
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135650829
4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
CID 4032077
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 5122186
2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3934632
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 4237085
3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367545
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 5021125

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 135630129) is 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide is CC/C(=N\NC(=O)CSc1n[nH]c(-c2ccc(C)cc2)[n+]1CC)c1ccc(O)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The InChIKey is OWZSYIDXWPDILE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O2S/c1-4-19(16-10-12-18(28)13-11-16)23-24-20(29)14-30-22-26-25-21(27(22)5-2)17-8-6-15(3)7-9-17/h6-13H,4-5,14H2,1-3H3,(H2,23,24,28,29)/p+1.
What are the key properties of 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 424.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide is sourced from PubChem (CID 135630129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).