2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide

C16H20N6O4S — CID 6886029

IUPAC2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCC(N)=O
InChIInChI=1S/C16H20N6O4S/c1-3-25-13-6-11(4-5-12(13)26-8-14(17)23)7-18-20-15(24)9-27-16-21-19-10-22(16)2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,23)(H,20,24)/b18-7+
InChIKeyJKLPMJSDYFVEDJ-CNHKJKLMSA-N
MW392.44 g/mol
LogP0.32
Rot. Bonds10

About 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide

2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide (PubChem CID 6886029) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
PubChem CID6886029
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCC(N)=O
InChIInChI=1S/C16H20N6O4S/c1-3-25-13-6-11(4-5-12(13)26-8-14(17)23)7-18-20-15(24)9-27-16-21-19-10-22(16)2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,23)(H,20,24)/b18-7+
InChIKeyJKLPMJSDYFVEDJ-CNHKJKLMSA-N
XLogP0.32
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-{(E)-[4-(benzyloxy)-3-ethoxyphenyl]methylidene}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 6881487
2-({4-[(3,4-dimethoxybenzylidene)amino]-4H-1,2,4-triazol-3-yl}thio)ethanol
CID 6897966
(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid [1-[4-(2-chloro-benzyloxy)-3-methoxy-phenyl]-eth-(E)-ylidene]-hydrazide
CID 9622861
2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 6889417
N-(tert-butyl)-2-{[4-({4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxybenzyl}amino)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2951487
N-(3,4-Dimethoxybenzylidene)-3-(ethylthio)-4H-1,2,4-triazol-4-amine
CID 5345086
2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 6860066
N'-[(E)-{3-ethoxy-4-[(3-methylbenzyl)oxy]phenyl}methylidene]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 6890604
1-(3,4-dimethoxyphenyl)-N-[3-(ethylthio)-1,2,4-triazol-4-yl]methanimine
CID 873436
(e)-2-((4-amino-5-((2-methoxy-4-propylphenoxy)methyl)-4h-1,2,4-triazol-3-yl)thio)-N'-(4-methoxybenzylidene)acetohydrazide
CID 170794753
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1865509
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1994006

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide (CID 6886029) is 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCC(N)=O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide?
The InChIKey is JKLPMJSDYFVEDJ-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-3-25-13-6-11(4-5-12(13)26-8-14(17)23)7-18-20-15(24)9-27-16-21-19-10-22(16)2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,23)(H,20,24)/b18-7+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide?
2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide has a molecular weight of 392.44 g/mol, XLogP of 0.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 6886029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).