(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine

C23H19ClN4OS — CID 20998661

IUPAC(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
SMILESClc1ccc(COc2ccc(/C=N/n3cnnc3SCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H19ClN4OS/c24-21-10-6-19(7-11-21)15-29-22-12-8-18(9-13-22)14-26-28-17-25-27-23(28)30-16-20-4-2-1-3-5-20/h1-14,17H,15-16H2/b26-14+
InChIKeyLKBJPRLMLKXTNR-VULFUBBASA-N
MW434.95 g/mol
LogP5.68
Rot. Bonds8

About (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine

(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine (PubChem CID 20998661) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
PubChem CID20998661
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
SMILESClc1ccc(COc2ccc(/C=N/n3cnnc3SCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H19ClN4OS/c24-21-10-6-19(7-11-21)15-29-22-12-8-18(9-13-22)14-26-28-17-25-27-23(28)30-16-20-4-2-1-3-5-20/h1-14,17H,15-16H2/b26-14+
InChIKeyLKBJPRLMLKXTNR-VULFUBBASA-N
XLogP5.68
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.68
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-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 6863762
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propoxyphenyl)methanimine
CID 6863738
(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-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892118
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine
CID 20998513
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
CID 6892113
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2-methylpropoxy)phenyl]methanimine
CID 43024405
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736
3-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 135558345

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine?
The IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine (CID 20998661) is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine.
What is the SMILES notation for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine?
The canonical SMILES for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine is Clc1ccc(COc2ccc(/C=N/n3cnnc3SCc3ccccc3)cc2)cc1.
What is the InChIKey of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine?
The InChIKey is LKBJPRLMLKXTNR-VULFUBBASA-N. The full InChI is InChI=1S/C23H19ClN4OS/c24-21-10-6-19(7-11-21)15-29-22-12-8-18(9-13-22)14-26-28-17-25-27-23(28)30-16-20-4-2-1-3-5-20/h1-14,17H,15-16H2/b26-14+.
What are the key properties of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine?
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine has a molecular weight of 434.95 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine is sourced from PubChem (CID 20998661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).