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

C21H24N5O2S+ — CID 135632124

IUPAC2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESCC[n+]1c(SCC(=O)N/N=C(/C)c2ccccc2O)n[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C21H23N5O2S/c1-4-26-20(16-11-9-14(2)10-12-16)24-25-21(26)29-13-19(28)23-22-15(3)17-7-5-6-8-18(17)27/h5-12H,4,13H2,1-3H3,(H2,22,23,27,28)/p+1
InChIKeyTVYVLSAFETXFRN-UHFFFAOYSA-O
MW410.52 g/mol
LogP3.03
Rot. Bonds7

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

2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135632124) has the molecular formula C21H24N5O2S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID135632124
Molecular FormulaC21H24N5O2S+
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESCC[n+]1c(SCC(=O)N/N=C(/C)c2ccccc2O)n[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C21H23N5O2S/c1-4-26-20(16-11-9-14(2)10-12-16)24-25-21(26)29-13-19(28)23-22-15(3)17-7-5-6-8-18(17)27/h5-12H,4,13H2,1-3H3,(H2,22,23,27,28)/p+1
InChIKeyTVYVLSAFETXFRN-UHFFFAOYSA-O
XLogP3.03
TPSA94.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135630129
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-[[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-[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-(2-hydroxyphenyl)ethylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 137035525
3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367545
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
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
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 3951261
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135421226
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-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 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) is 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is CC[n+]1c(SCC(=O)N/N=C(/C)c2ccccc2O)n[nH]c1-c1ccc(C)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is TVYVLSAFETXFRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5O2S/c1-4-26-20(16-11-9-14(2)10-12-16)24-25-21(26)29-13-19(28)23-22-15(3)17-7-5-6-8-18(17)27/h5-12H,4,13H2,1-3H3,(H2,22,23,27,28)/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-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 410.52 g/mol, XLogP of 3.03, 7 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-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135632124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).