(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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Related Compounds

(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921
(Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 51851586
(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-(phenoxymethyl)furan-2-yl]methanimine
CID 19588821
3-ethyl-4-[(E)-[5-[(2-methylphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19587892
1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 3461362
(E)-1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)methanimine
CID 19589044
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 110521521
(Z)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51851534
3-(furan-2-yl)-4-[(E)-[5-[(2-methylphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19588813
(Z)-1-(4-fluorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521680
(E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588842
(Z)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 51851637

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).