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

C18H17BrN4S — CID 6892370

IUPAC(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
SMILESCc1ccc(/C=N/n2c(C)nnc2SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H17BrN4S/c1-13-3-5-15(6-4-13)11-20-23-14(2)21-22-18(23)24-12-16-7-9-17(19)10-8-16/h3-11H,12H2,1-2H3/b20-11+
InChIKeyGCOGCVDWLQISCE-RGVLZGJSSA-N
MW401.33 g/mol
LogP4.83
Rot. Bonds5

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

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine (PubChem CID 6892370) has the molecular formula C18H17BrN4S and a molecular weight of 401.33 g/mol. Its IUPAC name is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
PubChem CID6892370
Molecular FormulaC18H17BrN4S
Molecular Weight401.33 g/mol
Exact Mass400.04
IUPAC Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
SMILESCc1ccc(/C=N/n2c(C)nnc2SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H17BrN4S/c1-13-3-5-15(6-4-13)11-20-23-14(2)21-22-18(23)24-12-16-7-9-17(19)10-8-16/h3-11H,12H2,1-2H3/b20-11+
InChIKeyGCOGCVDWLQISCE-RGVLZGJSSA-N
XLogP4.83
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
CID 6892470
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 6892400
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 78529981
4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline
CID 6892246
4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892438
(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892256
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
CID 6892322
(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6863765
(Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 7710652
(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 6892343

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine?
The IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine (CID 6892370) is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine.
What is the SMILES notation for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine?
The canonical SMILES for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine is Cc1ccc(/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-(4-methylphenyl)methanimine?
The InChIKey is GCOGCVDWLQISCE-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17BrN4S/c1-13-3-5-15(6-4-13)11-20-23-14(2)21-22-18(23)24-12-16-7-9-17(19)10-8-16/h3-11H,12H2,1-2H3/b20-11+.
What are the key properties of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine?
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine has a molecular weight of 401.33 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-methylphenyl)methanimine is sourced from PubChem (CID 6892370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).