3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

C20H21N5O2S — CID 53367545

IUPAC3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCC[n+]1c(SCC(=O)N/N=C/c2cccc([O-])c2)n[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C20H21N5O2S/c1-3-25-19(16-9-7-14(2)8-10-16)23-24-20(25)28-13-18(27)22-21-12-15-5-4-6-17(26)11-15/h4-12H,3,13H2,1-2H3,(H2,22,26,27)/b21-12+
InChIKeyOQIKDFFHHUEZCQ-CIAFOILYSA-N
MW395.49 g/mol
LogP2.01
Rot. Bonds7

About 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 53367545) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID53367545
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCC[n+]1c(SCC(=O)N/N=C/c2cccc([O-])c2)n[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C20H21N5O2S/c1-3-25-19(16-9-7-14(2)8-10-16)23-24-20(25)28-13-18(27)22-21-12-15-5-4-6-17(26)11-15/h4-12H,3,13H2,1-2H3,(H2,22,26,27)/b21-12+
InChIKeyOQIKDFFHHUEZCQ-CIAFOILYSA-N
XLogP2.01
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

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-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3934632
3-[[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 5219264
4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
CID 135630130
2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 135613645
2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
CID 4023654
2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate
CID 3939948
2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate
CID 5021970
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-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3448830
2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate
CID 3936134
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 53367545) is 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is CC[n+]1c(SCC(=O)N/N=C/c2cccc([O-])c2)n[nH]c1-c1ccc(C)cc1.
What is the InChIKey of 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is OQIKDFFHHUEZCQ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-25-19(16-9-7-14(2)8-10-16)23-24-20(25)28-13-18(27)22-21-12-15-5-4-6-17(26)11-15/h4-12H,3,13H2,1-2H3,(H2,22,26,27)/b21-12+.
What are the key properties of 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 395.49 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 53367545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).