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

C23H18ClN5O2S — CID 46924373

IUPAC2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESO=C(CSc1n[nH]c(-c2ccccc2)[n+]1-c1ccc(Cl)cc1)N/N=C/c1ccccc1[O-]
InChIInChI=1S/C23H18ClN5O2S/c24-18-10-12-19(13-11-18)29-22(16-6-2-1-3-7-16)27-28-23(29)32-15-21(31)26-25-14-17-8-4-5-9-20(17)30/h1-14H,15H2,(H2,25,26,30,31)
InChIKeyFMWLAWZLSSPPPM-UHFFFAOYSA-N
MW463.95 g/mol
LogP3.32
Rot. Bonds7

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

2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 46924373) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID46924373
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC Name2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESO=C(CSc1n[nH]c(-c2ccccc2)[n+]1-c1ccc(Cl)cc1)N/N=C/c1ccccc1[O-]
InChIInChI=1S/C23H18ClN5O2S/c24-18-10-12-19(13-11-18)29-22(16-6-2-1-3-7-16)27-28-23(29)32-15-21(31)26-25-14-17-8-4-5-9-20(17)30/h1-14H,15H2,(H2,25,26,30,31)
InChIKeyFMWLAWZLSSPPPM-UHFFFAOYSA-N
XLogP3.32
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 53.32
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

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 4292144
2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 5038751
2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 46924446
2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3950139
4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
CID 3576739
2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6089165
2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135651090
4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 46924432
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630353
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 3368732
2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
CID 46924586
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135614220

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 46924373) is 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is O=C(CSc1n[nH]c(-c2ccccc2)[n+]1-c1ccc(Cl)cc1)N/N=C/c1ccccc1[O-].
What is the InChIKey of 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is FMWLAWZLSSPPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c24-18-10-12-19(13-11-18)29-22(16-6-2-1-3-7-16)27-28-23(29)32-15-21(31)26-25-14-17-8-4-5-9-20(17)30/h1-14H,15H2,(H2,25,26,30,31).
What are the key properties of 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 463.95 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 46924373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).