(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine

C25H23BrN4OS — CID 6892400

IUPAC(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
SMILESCc1ccc(COc2ccccc2/C=N/n2c(C)nnc2SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN4OS/c1-18-7-9-20(10-8-18)16-31-24-6-4-3-5-22(24)15-27-30-19(2)28-29-25(30)32-17-21-11-13-23(26)14-12-21/h3-15H,16-17H2,1-2H3/b27-15+
InChIKeyDLBIHOAWDKYDMD-JFLMPSFJSA-N
MW507.46 g/mol
LogP6.41
Rot. Bonds8

About (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine (PubChem CID 6892400) has the molecular formula C25H23BrN4OS and a molecular weight of 507.46 g/mol. Its IUPAC name is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
PubChem CID6892400
Molecular FormulaC25H23BrN4OS
Molecular Weight507.46 g/mol
Exact Mass506.08
IUPAC Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
SMILESCc1ccc(COc2ccccc2/C=N/n2c(C)nnc2SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN4OS/c1-18-7-9-20(10-8-18)16-31-24-6-4-3-5-22(24)15-27-30-19(2)28-29-25(30)32-17-21-11-13-23(26)14-12-21/h3-15H,16-17H2,1-2H3/b27-15+
InChIKeyDLBIHOAWDKYDMD-JFLMPSFJSA-N
XLogP6.41
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 56.41
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

(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 110521521
(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
CID 7710719
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 6892370
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
CID 6892470
(Z)-1-[2-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 112537955
(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892086
4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 40816797
(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
CID 7710659
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 3555583
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892232
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519305

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine?
The IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine (CID 6892400) is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine.
What is the SMILES notation for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine?
The canonical SMILES for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine is Cc1ccc(COc2ccccc2/C=N/n2c(C)nnc2SCc2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine?
The InChIKey is DLBIHOAWDKYDMD-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H23BrN4OS/c1-18-7-9-20(10-8-18)16-31-24-6-4-3-5-22(24)15-27-30-19(2)28-29-25(30)32-17-21-11-13-23(26)14-12-21/h3-15H,16-17H2,1-2H3/b27-15+.
What are the key properties of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine?
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine has a molecular weight of 507.46 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine is sourced from PubChem (CID 6892400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).