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

C14H12N4OS — CID 5343343

IUPAC(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
SMILESC(=N/n1cnnc1SCc1ccccc1)\c1ccco1
InChIInChI=1S/C14H12N4OS/c1-2-5-12(6-3-1)10-20-14-17-15-11-18(14)16-9-13-7-4-8-19-13/h1-9,11H,10H2/b16-9+
InChIKeyTUBZLUFJAHTAGC-CXUHLZMHSA-N
MW284.34 g/mol
LogP3.05
Rot. Bonds5

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

(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine (PubChem CID 5343343) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
PubChem CID5343343
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
SMILESC(=N/n1cnnc1SCc1ccccc1)\c1ccco1
InChIInChI=1S/C14H12N4OS/c1-2-5-12(6-3-1)10-20-14-17-15-11-18(14)16-9-13-7-4-8-19-13/h1-9,11H,10H2/b16-9+
InChIKeyTUBZLUFJAHTAGC-CXUHLZMHSA-N
XLogP3.05
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.05
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-(furan-2-yl)methanimine?
The IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine (CID 5343343) is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine.
What is the SMILES notation for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
The canonical SMILES for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine is C(=N/n1cnnc1SCc1ccccc1)\c1ccco1.
What is the InChIKey of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
The InChIKey is TUBZLUFJAHTAGC-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-2-5-12(6-3-1)10-20-14-17-15-11-18(14)16-9-13-7-4-8-19-13/h1-9,11H,10H2/b16-9+.
What are the key properties of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine has a molecular weight of 284.34 g/mol, XLogP of 3.05, 5 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-(furan-2-yl)methanimine is sourced from PubChem (CID 5343343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).