2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide

C20H21ClN5O2S+ — CID 6813975

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
SMILESCC[n+]1c(SCC(=O)N/N=C(/C)c2cccc(O)c2)n[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-3-26-19(14-7-9-16(21)10-8-14)24-25-20(26)29-12-18(28)23-22-13(2)15-5-4-6-17(27)11-15/h4-11H,3,12H2,1-2H3,(H2,23,27,28)/p+1/b22-13-
InChIKeyGFPFLIQPKDGGAL-XKZIYDEJSA-O
MW430.94 g/mol
LogP3.38
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 6813975) has the molecular formula C20H21ClN5O2S+ and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID6813975
Molecular FormulaC20H21ClN5O2S+
Molecular Weight430.94 g/mol
Exact Mass430.11
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
SMILESCC[n+]1c(SCC(=O)N/N=C(/C)c2cccc(O)c2)n[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-3-26-19(14-7-9-16(21)10-8-14)24-25-20(26)29-12-18(28)23-22-13(2)15-5-4-6-17(27)11-15/h4-11H,3,12H2,1-2H3,(H2,23,27,28)/p+1/b22-13-
InChIKeyGFPFLIQPKDGGAL-XKZIYDEJSA-O
XLogP3.38
TPSA94.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-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-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 4240673
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 6787124
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-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 5021125
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
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
3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367604
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 4004153
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
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 4265466
2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 3968382

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 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) is 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide is CC[n+]1c(SCC(=O)N/N=C(/C)c2cccc(O)c2)n[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is GFPFLIQPKDGGAL-XKZIYDEJSA-O. The full InChI is InChI=1S/C20H20ClN5O2S/c1-3-26-19(14-7-9-16(21)10-8-14)24-25-20(26)29-12-18(28)23-22-13(2)15-5-4-6-17(27)11-15/h4-11H,3,12H2,1-2H3,(H2,23,27,28)/p+1/b22-13-.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 430.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6813975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).