N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H25N5O3S — CID 6890604

IUPACN-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1cccc(C)c1
InChIInChI=1S/C22H25N5O3S/c1-4-29-20-11-17(8-9-19(20)30-13-18-7-5-6-16(2)10-18)12-23-25-21(28)14-31-22-26-24-15-27(22)3/h5-12,15H,4,13-14H2,1-3H3,(H,25,28)/b23-12+
InChIKeyYZKNICUWTWHQLR-FSJBWODESA-N
MW439.54 g/mol
LogP3.34
Rot. Bonds10

About N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6890604) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6890604
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1cccc(C)c1
InChIInChI=1S/C22H25N5O3S/c1-4-29-20-11-17(8-9-19(20)30-13-18-7-5-6-16(2)10-18)12-23-25-21(28)14-31-22-26-24-15-27(22)3/h5-12,15H,4,13-14H2,1-3H3,(H,25,28)/b23-12+
InChIKeyYZKNICUWTWHQLR-FSJBWODESA-N
XLogP3.34
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
N'-{(E)-[4-(benzyloxy)-3-ethoxyphenyl]methylidene}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 6881487
2-ethoxy-4-[(E)-(2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazinylidene)methyl]phenyl 4-chlorobenzoate
CID 6887131
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 6901413
(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
2-{2-ethoxy-4-[(E)-(2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazinylidene)methyl]phenoxy}acetamide
CID 6886029
N-(3,4-Dimethoxybenzylidene)-3-(ethylthio)-4H-1,2,4-triazol-4-amine
CID 5345086
(E)-1-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6860749
N'-[(E)-(4-Ethoxy-3-methoxyphenyl)methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetohydrazide
CID 6880047
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6890604) is N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1cccc(C)c1.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YZKNICUWTWHQLR-FSJBWODESA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-29-20-11-17(8-9-19(20)30-13-18-7-5-6-16(2)10-18)12-23-25-21(28)14-31-22-26-24-15-27(22)3/h5-12,15H,4,13-14H2,1-3H3,(H,25,28)/b23-12+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6890604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).