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

C11H12N4OS — CID 6858814

IUPAC(E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(/C=N/n2cnnc2SC)cc1
InChIInChI=1S/C11H12N4OS/c1-16-10-5-3-9(4-6-10)7-13-15-8-12-14-11(15)17-2/h3-8H,1-2H3/b13-7+
InChIKeyRASFURFYMLKELX-NTUHNPAUSA-N
MW248.31 g/mol
LogP1.89
Rot. Bonds4

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

(E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 6858814) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID6858814
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name(E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(/C=N/n2cnnc2SC)cc1
InChIInChI=1S/C11H12N4OS/c1-16-10-5-3-9(4-6-10)7-13-15-8-12-14-11(15)17-2/h3-8H,1-2H3/b13-7+
InChIKeyRASFURFYMLKELX-NTUHNPAUSA-N
XLogP1.89
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 71834188
(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 5404537
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 771840
(Z)-N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 7573673
1-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 759377
N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 4072667
1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 873436
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propoxyphenyl)methanimine
CID 6863738
(Z)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
CID 51851855
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 6863762
N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 1181348

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 6858814) is (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is COc1ccc(/C=N/n2cnnc2SC)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is RASFURFYMLKELX-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-16-10-5-3-9(4-6-10)7-13-15-8-12-14-11(15)17-2/h3-8H,1-2H3/b13-7+.
What are the key properties of (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 248.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).