(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine

C17H18N4O2S — CID 51851676

IUPAC(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine
SMILESCSc1nnc(C)n1/N=C\c1ccc(COc2ccccc2C)o1
InChIInChI=1S/C17H18N4O2S/c1-12-6-4-5-7-16(12)22-11-15-9-8-14(23-15)10-18-21-13(2)19-20-17(21)24-3/h4-10H,11H2,1-3H3/b18-10-
InChIKeyVLLMOQIMZHDYSI-ZDLGFXPLSA-N
MW342.42 g/mol
LogP3.67
Rot. Bonds6

About (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine

(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine (PubChem CID 51851676) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine
PubChem CID51851676
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine
SMILESCSc1nnc(C)n1/N=C\c1ccc(COc2ccccc2C)o1
InChIInChI=1S/C17H18N4O2S/c1-12-6-4-5-7-16(12)22-11-15-9-8-14(23-15)10-18-21-13(2)19-20-17(21)24-3/h4-10H,11H2,1-3H3/b18-10-
InChIKeyVLLMOQIMZHDYSI-ZDLGFXPLSA-N
XLogP3.67
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine?
The IUPAC name of (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine (CID 51851676) is (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine.
What is the SMILES notation for (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine?
The canonical SMILES for (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine is CSc1nnc(C)n1/N=C\c1ccc(COc2ccccc2C)o1.
What is the InChIKey of (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine?
The InChIKey is VLLMOQIMZHDYSI-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-12-6-4-5-7-16(12)22-11-15-9-8-14(23-15)10-18-21-13(2)19-20-17(21)24-3/h4-10H,11H2,1-3H3/b18-10-.
What are the key properties of (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine?
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine has a molecular weight of 342.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine is sourced from PubChem (CID 51851676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).