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

C24H22N4OS — CID 6863762

IUPAC(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
SMILESCc1ccc(CSc2nncn2/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22N4OS/c1-19-7-9-22(10-8-19)17-30-24-27-25-18-28(24)26-15-20-11-13-23(14-12-20)29-16-21-5-3-2-4-6-21/h2-15,18H,16-17H2,1H3/b26-15+
InChIKeyZIBNUXBGMYSZGI-CVKSISIWSA-N
MW414.53 g/mol
LogP5.34
Rot. Bonds8

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

(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine (PubChem CID 6863762) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
PubChem CID6863762
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
SMILESCc1ccc(CSc2nncn2/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22N4OS/c1-19-7-9-22(10-8-19)17-30-24-27-25-18-28(24)26-15-20-11-13-23(14-12-20)29-16-21-5-3-2-4-6-21/h2-15,18H,16-17H2,1H3/b26-15+
InChIKeyZIBNUXBGMYSZGI-CVKSISIWSA-N
XLogP5.34
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.34
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

(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
CID 20998661
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propoxyphenyl)methanimine
CID 6863738
(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6863765
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyridin-4-ylmethanimine
CID 6870154
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 5343383
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
(Z)-1-(3-chlorophenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398702
(Z,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine
CID 6892078
(E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine
CID 2073160

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The IUPAC name of (E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine (CID 6863762) is (E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine is Cc1ccc(CSc2nncn2/N=C/c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The InChIKey is ZIBNUXBGMYSZGI-CVKSISIWSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-19-7-9-22(10-8-19)17-30-24-27-25-18-28(24)26-15-20-11-13-23(14-12-20)29-16-21-5-3-2-4-6-21/h2-15,18H,16-17H2,1H3/b26-15+.
What are the key properties of (E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine?
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine has a molecular weight of 414.53 g/mol, XLogP of 5.34, 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-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine is sourced from PubChem (CID 6863762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).