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

C19H18ClN5O2S — CID 53367604

IUPAC3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-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(Cl)cc1
InChIInChI=1S/C19H18ClN5O2S/c1-2-25-18(14-6-8-15(20)9-7-14)23-24-19(25)28-12-17(27)22-21-11-13-4-3-5-16(26)10-13/h3-11H,2,12H2,1H3,(H2,22,26,27)/b21-11+
InChIKeyUGSKCAOSXUMJGJ-SRZZPIQSSA-N
MW415.91 g/mol
LogP2.35
Rot. Bonds7

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

3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 53367604) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID53367604
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-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(Cl)cc1
InChIInChI=1S/C19H18ClN5O2S/c1-2-25-18(14-6-8-15(20)9-7-14)23-24-19(25)28-12-17(27)22-21-11-13-4-3-5-16(26)10-13/h3-11H,2,12H2,1H3,(H2,22,26,27)/b21-11+
InChIKeyUGSKCAOSXUMJGJ-SRZZPIQSSA-N
XLogP2.35
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 52.35
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-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367545
3-[[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 5219264
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-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 4004153
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-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 6813975
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-[[[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-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 4569717
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-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate
CID 5021970

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 53367604) is 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-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(Cl)cc1.
What is the InChIKey of 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is UGSKCAOSXUMJGJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-2-25-18(14-6-8-15(20)9-7-14)23-24-19(25)28-12-17(27)22-21-11-13-4-3-5-16(26)10-13/h3-11H,2,12H2,1H3,(H2,22,26,27)/b21-11+.
What are the key properties of 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 415.91 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 53367604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).