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

C26H25N5O3S — CID 3448830

IUPAC2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCCOc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccccc2)ccc1[O-]
InChIInChI=1S/C26H25N5O3S/c1-3-34-23-15-19(11-14-22(23)32)16-27-28-24(33)17-35-26-30-29-25(20-12-9-18(2)10-13-20)31(26)21-7-5-4-6-8-21/h4-16H,3,17H2,1-2H3,(H2,27,28,32,33)
InChIKeyAVARKFMHCGKUIM-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.38
Rot. Bonds9

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

2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 3448830) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID3448830
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCCOc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccccc2)ccc1[O-]
InChIInChI=1S/C26H25N5O3S/c1-3-34-23-15-19(11-14-22(23)32)16-27-28-24(33)17-35-26-30-29-25(20-12-9-18(2)10-13-20)31(26)21-7-5-4-6-8-21/h4-16H,3,17H2,1-2H3,(H2,27,28,32,33)
InChIKeyAVARKFMHCGKUIM-UHFFFAOYSA-N
XLogP3.38
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate
CID 46924591
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
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135630283
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 5122980
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 4011415
4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate
CID 5227887
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-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 3305725
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 5212965
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630333
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-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 3641977

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 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) is 2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is CCOc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccccc2)ccc1[O-].
What is the InChIKey of 2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is AVARKFMHCGKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-3-34-23-15-19(11-14-22(23)32)16-27-28-24(33)17-35-26-30-29-25(20-12-9-18(2)10-13-20)31(26)21-7-5-4-6-8-21/h4-16H,3,17H2,1-2H3,(H2,27,28,32,33).
What are the key properties of 2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 487.59 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 3448830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).