2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate

C23H27N5O3S — CID 4023654

IUPAC2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
SMILESCC[n+]1c(SCC(=O)NN=Cc2ccc(O)cc2[O-])n[nH]c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27N5O3S/c1-5-28-21(15-6-9-17(10-7-15)23(2,3)4)26-27-22(28)32-14-20(31)25-24-13-16-8-11-18(29)12-19(16)30/h6-13H,5,14H2,1-4H3,(H3,24,25,29,30,31)
InChIKeyLKRDXFXHSWGXFY-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.70
Rot. Bonds7

About 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate

2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate (PubChem CID 4023654) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate.

Molecular Properties

Compound Name2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
PubChem CID4023654
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
SMILESCC[n+]1c(SCC(=O)NN=Cc2ccc(O)cc2[O-])n[nH]c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27N5O3S/c1-5-28-21(15-6-9-17(10-7-15)23(2,3)4)26-27-22(28)32-14-20(31)25-24-13-16-8-11-18(29)12-19(16)30/h6-13H,5,14H2,1-4H3,(H3,24,25,29,30,31)
InChIKeyLKRDXFXHSWGXFY-UHFFFAOYSA-N
XLogP2.70
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

Analyze 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate with MolForge

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Related Compounds

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-[[[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-[[[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-[[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
3-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367545
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-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3934632
2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 3939949
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-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 4004153
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate?
The IUPAC name of 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) is 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate.
What is the SMILES notation for 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate?
The canonical SMILES for 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate is CC[n+]1c(SCC(=O)NN=Cc2ccc(O)cc2[O-])n[nH]c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate?
The InChIKey is LKRDXFXHSWGXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-5-28-21(15-6-9-17(10-7-15)23(2,3)4)26-27-22(28)32-14-20(31)25-24-13-16-8-11-18(29)12-19(16)30/h6-13H,5,14H2,1-4H3,(H3,24,25,29,30,31).
What are the key properties of 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate?
2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate has a molecular weight of 453.57 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate is sourced from PubChem (CID 4023654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).