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

C18H16BrN5O2S — CID 53367596

IUPAC2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESC[n+]1c(SCC(=O)N/N=C/c2ccccc2[O-])n[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN5O2S/c1-24-17(12-6-8-14(19)9-7-12)22-23-18(24)27-11-16(26)21-20-10-13-4-2-3-5-15(13)25/h2-10H,11H2,1H3,(H2,20,21,25,26)
InChIKeyCNPFVIYKPYOEHL-UHFFFAOYSA-N
MW446.33 g/mol
LogP1.98
Rot. Bonds6

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

2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 53367596) has the molecular formula C18H16BrN5O2S and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID53367596
Molecular FormulaC18H16BrN5O2S
Molecular Weight446.33 g/mol
Exact Mass445.02
IUPAC Name2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESC[n+]1c(SCC(=O)N/N=C/c2ccccc2[O-])n[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN5O2S/c1-24-17(12-6-8-14(19)9-7-12)22-23-18(24)27-11-16(26)21-20-10-13-4-2-3-5-15(13)25/h2-10H,11H2,1H3,(H2,20,21,25,26)
InChIKeyCNPFVIYKPYOEHL-UHFFFAOYSA-N
XLogP1.98
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 51.98
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

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-dibromo-6-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 46924391
2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3950139
2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 46924373
2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135651090
2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 53367544
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-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3934632
2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 46924380
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
2,4-dibromo-6-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367607
2,4-dibromo-6-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3252361

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 53367596) is 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is C[n+]1c(SCC(=O)N/N=C/c2ccccc2[O-])n[nH]c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is CNPFVIYKPYOEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2S/c1-24-17(12-6-8-14(19)9-7-12)22-23-18(24)27-11-16(26)21-20-10-13-4-2-3-5-15(13)25/h2-10H,11H2,1H3,(H2,20,21,25,26).
What are the key properties of 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 446.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-[[5-(4-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 53367596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).