[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate

C18H18N4O4S — CID 5348926

IUPAC[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N4O4S/c1-3-25-18-10-15(11-21-22-12-19-20-13-22)6-9-17(18)26-27(23,24)16-7-4-14(2)5-8-16/h4-13H,3H2,1-2H3/b21-11+
InChIKeyIYQVXHVSGYZERS-SRZZPIQSSA-N
MW386.43 g/mol
LogP2.64
Rot. Bonds7

About [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate

[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 5348926) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID5348926
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N4O4S/c1-3-25-18-10-15(11-21-22-12-19-20-13-22)6-9-17(18)26-27(23,24)16-7-4-14(2)5-8-16/h4-13H,3H2,1-2H3/b21-11+
InChIKeyIYQVXHVSGYZERS-SRZZPIQSSA-N
XLogP2.64
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-{(E)-[3-(2-phenoxyethoxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5343621
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
2-ethoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenyl benzenesulfonate
CID 5348810
N-[(E)-(3-methoxy-4-{2-[(4-methylphenyl)sulfanyl]ethoxy}phenyl)methylidene]-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
3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenyl 4-methylbenzenesulfonate
CID 6897874
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
(E)-N-(4-ethoxy-3-methoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 6858880
N-[(E)-{2-[2-(2-methoxyphenoxy)ethoxy]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 5344928
N-[(E)-{4-[2-(2-methoxyphenoxy)ethoxy]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 5344953
(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 [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate (CID 5348926) is [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is IYQVXHVSGYZERS-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-25-18-10-15(11-21-22-12-19-20-13-22)6-9-17(18)26-27(23,24)16-7-4-14(2)5-8-16/h4-13H,3H2,1-2H3/b21-11+.
What are the key properties of [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 386.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5348926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).