(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine

C23H20N4OS — CID 6863722

IUPAC(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H20N4OS/c1-28-21-14-12-18(13-15-21)16-24-27-22(20-10-6-3-7-11-20)25-26-23(27)29-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3/b24-16+
InChIKeyVPJASUGKRFVJRB-LFVJCYFKSA-N
MW400.51 g/mol
LogP5.13
Rot. Bonds7

About (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine

(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine (PubChem CID 6863722) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
PubChem CID6863722
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H20N4OS/c1-28-21-14-12-18(13-15-21)16-24-27-22(20-10-6-3-7-11-20)25-26-23(27)29-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3/b24-16+
InChIKeyVPJASUGKRFVJRB-LFVJCYFKSA-N
XLogP5.13
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine
CID 3286004
(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 23660607
4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 78529981
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
(E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 45146323
N-(2-benzylsulfanylbenzimidazol-1-yl)-1-phenylmethanimine
CID 4046519
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6859997
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
N-(2-benzylsulfanylphenyl)-1-(4-methoxyphenyl)methanimine
CID 15326220
(Z,Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 7710783
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 6863762

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The IUPAC name of (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine (CID 6863722) is (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The canonical SMILES for (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine is COc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The InChIKey is VPJASUGKRFVJRB-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-28-21-14-12-18(13-15-21)16-24-27-22(20-10-6-3-7-11-20)25-26-23(27)29-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3/b24-16+.
What are the key properties of (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine has a molecular weight of 400.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 6863722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).