2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide

C22H32N6O4 — CID 136788736

IUPAC2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
SMILESCCOc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1OCC(=O)N(CC)CC
InChIInChI=1S/C22H32N6O4/c1-7-28(8-2)18(29)14-32-16-11-10-15(12-17(16)31-9-3)13-23-26-21-24-20(30)19(25-27-21)22(4,5)6/h10-13H,7-9,14H2,1-6H3,(H2,24,26,27,30)/b23-13+
InChIKeySBAJPOKKHHQLNW-YDZHTSKRSA-N
MW444.54 g/mol
LogP2.55
Rot. Bonds10

About 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide

2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide (PubChem CID 136788736) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
PubChem CID136788736
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
SMILESCCOc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1OCC(=O)N(CC)CC
InChIInChI=1S/C22H32N6O4/c1-7-28(8-2)18(29)14-32-16-11-10-15(12-17(16)31-9-3)13-23-26-21-24-20(30)19(25-27-21)22(4,5)6/h10-13H,7-9,14H2,1-6H3,(H2,24,26,27,30)/b23-13+
InChIKeySBAJPOKKHHQLNW-YDZHTSKRSA-N
XLogP2.55
TPSA121.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
2-[2-ethoxy-4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenoxy]-N,N-diethylacetamide
CID 110506196
6-tert-butyl-3-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788843
3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733363
2-[4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
CID 110840203
3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136787090
3-[(2E)-2-[[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 137220339
3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 136788823
3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733595
2-[2-ethoxy-4-[(E)-(thiophen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]-N,N-diethylacetamide
CID 110518118
3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789197

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide (CID 136788736) is 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide is CCOc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1OCC(=O)N(CC)CC.
What is the InChIKey of 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide?
The InChIKey is SBAJPOKKHHQLNW-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-7-28(8-2)18(29)14-32-16-11-10-15(12-17(16)31-9-3)13-23-26-21-24-20(30)19(25-27-21)22(4,5)6/h10-13H,7-9,14H2,1-6H3,(H2,24,26,27,30)/b23-13+.
What are the key properties of 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide?
2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide has a molecular weight of 444.54 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 136788736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).