(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine

C17H16N4OS — CID 5345076

IUPAC(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIInChI=1S/C17H16N4OS/c1-22-16-9-7-14(8-10-16)11-19-21-13-18-20-17(21)23-12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3/b19-11+
InChIKeyZAMAHQCHRFBZHP-YBFXNURJSA-N
MW324.41 g/mol
LogP3.46
Rot. Bonds6

About (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine

(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine (PubChem CID 5345076) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
PubChem CID5345076
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIInChI=1S/C17H16N4OS/c1-22-16-9-7-14(8-10-16)11-19-21-13-18-20-17(21)23-12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3/b19-11+
InChIKeyZAMAHQCHRFBZHP-YBFXNURJSA-N
XLogP3.46
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine (CID 5345076) is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The canonical SMILES for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine is COc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1.
What is the InChIKey of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The InChIKey is ZAMAHQCHRFBZHP-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-22-16-9-7-14(8-10-16)11-19-21-13-18-20-17(21)23-12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3/b19-11+.
What are the key properties of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine has a molecular weight of 324.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 5345076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).