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

C21H23N5O3S — CID 6881487

IUPACN-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-3-28-19-11-17(9-10-18(19)29-13-16-7-5-4-6-8-16)12-22-24-20(27)14-30-21-25-23-15-26(21)2/h4-12,15H,3,13-14H2,1-2H3,(H,24,27)/b22-12+
InChIKeyDTWZIIZCGQZKPJ-WSDLNYQXSA-N
MW425.51 g/mol
LogP3.04
Rot. Bonds10

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

N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6881487) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6881487
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-3-28-19-11-17(9-10-18(19)29-13-16-7-5-4-6-8-16)12-22-24-20(27)14-30-21-25-23-15-26(21)2/h4-12,15H,3,13-14H2,1-2H3,(H,24,27)/b22-12+
InChIKeyDTWZIIZCGQZKPJ-WSDLNYQXSA-N
XLogP3.04
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.04
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-(3-methoxy-4-{2-[(4-methylphenyl)thio]ethoxy}benzylidene)-4H-1,2,4-triazol-4-amine
CID 5349351
N-[(E)-(3-ethoxy-4-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350331
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858398
2-ethoxy-4-[(E)-(2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazinylidene)methyl]phenyl 4-chlorobenzoate
CID 6887131
2-({4-[(3,4-dimethoxybenzylidene)amino]-4H-1,2,4-triazol-3-yl}thio)ethanol
CID 6897966
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6881487) is N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DTWZIIZCGQZKPJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-3-28-19-11-17(9-10-18(19)29-13-16-7-5-4-6-8-16)12-22-24-20(27)14-30-21-25-23-15-26(21)2/h4-12,15H,3,13-14H2,1-2H3,(H,24,27)/b22-12+.
What are the key properties of N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 3.04, 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-phenylmethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6881487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).