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

C18H18N4OS — CID 5398704

IUPAC(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccc(/C=N\n2cnnc2SCc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18N4OS/c1-14-3-5-16(6-4-14)12-24-18-21-19-13-22(18)20-11-15-7-9-17(23-2)10-8-15/h3-11,13H,12H2,1-2H3/b20-11-
InChIKeyBEHNGCUWLMLTSA-JAIQZWGSSA-N
MW338.44 g/mol
LogP3.77
Rot. Bonds6

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

(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (PubChem CID 5398704) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
PubChem CID5398704
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccc(/C=N\n2cnnc2SCc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18N4OS/c1-14-3-5-16(6-4-14)12-24-18-21-19-13-22(18)20-11-15-7-9-17(23-2)10-8-15/h3-11,13H,12H2,1-2H3/b20-11-
InChIKeyBEHNGCUWLMLTSA-JAIQZWGSSA-N
XLogP3.77
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.77
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)-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)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
(Z)-N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 7573673
(E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 6858814
(Z)-1-(3-chlorophenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398702
(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-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
CID 20998661
4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
CID 135667341
(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 1181348

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (CID 5398704) is (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is COc1ccc(/C=N\n2cnnc2SCc2ccc(C)cc2)cc1.
What is the InChIKey of (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is BEHNGCUWLMLTSA-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-14-3-5-16(6-4-14)12-24-18-21-19-13-22(18)20-11-15-7-9-17(23-2)10-8-15/h3-11,13H,12H2,1-2H3/b20-11-.
What are the key properties of (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 338.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 5398704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).