(E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C19H20N4O2S — CID 5349351

IUPAC(E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C19H20N4O2S/c1-15-3-6-17(7-4-15)26-10-9-25-18-8-5-16(11-19(18)24-2)12-22-23-13-20-21-14-23/h3-8,11-14H,9-10H2,1-2H3/b22-12+
InChIKeyZPSIMGSVYNSHTD-WSDLNYQXSA-N
MW368.46 g/mol
LogP3.65
Rot. Bonds8

About (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5349351) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5349351
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C19H20N4O2S/c1-15-3-6-17(7-4-15)26-10-9-25-18-8-5-16(11-19(18)24-2)12-22-23-13-20-21-14-23/h3-8,11-14H,9-10H2,1-2H3/b22-12+
InChIKeyZPSIMGSVYNSHTD-WSDLNYQXSA-N
XLogP3.65
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5349351) is (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1cc(/C=N/n2cnnc2)ccc1OCCSc1ccc(C)cc1.
What is the InChIKey of (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is ZPSIMGSVYNSHTD-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-15-3-6-17(7-4-15)26-10-9-25-18-8-5-16(11-19(18)24-2)12-22-23-13-20-21-14-23/h3-8,11-14H,9-10H2,1-2H3/b22-12+.
What are the key properties of (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 368.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5349351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).