(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine

C21H24N4O2S — CID 110522232

IUPAC(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
SMILESCCCOc1cc(/C=N\n2c(Cc3ccccc3)nnc2SC)ccc1OC
InChIInChI=1S/C21H24N4O2S/c1-4-12-27-19-13-17(10-11-18(19)26-2)15-22-25-20(23-24-21(25)28-3)14-16-8-6-5-7-9-16/h5-11,13,15H,4,12,14H2,1-3H3/b22-15-
InChIKeyBGOVVVHESCPNHW-JCMHNJIXSA-N
MW396.52 g/mol
LogP4.27
Rot. Bonds9

About (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine (PubChem CID 110522232) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
PubChem CID110522232
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
SMILESCCCOc1cc(/C=N\n2c(Cc3ccccc3)nnc2SC)ccc1OC
InChIInChI=1S/C21H24N4O2S/c1-4-12-27-19-13-17(10-11-18(19)26-2)15-22-25-20(23-24-21(25)28-3)14-16-8-6-5-7-9-16/h5-11,13,15H,4,12,14H2,1-3H3/b22-15-
InChIKeyBGOVVVHESCPNHW-JCMHNJIXSA-N
XLogP4.27
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine with MolForge

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Related Compounds

(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine
CID 110522172
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
4-[(Z)-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-chloro-6-ethoxyphenol
CID 136874228
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
CID 110522248
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 110522255
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522062
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6859997

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine?
The IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine (CID 110522232) is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine is CCCOc1cc(/C=N\n2c(Cc3ccccc3)nnc2SC)ccc1OC.
What is the InChIKey of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine?
The InChIKey is BGOVVVHESCPNHW-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-12-27-19-13-17(10-11-18(19)26-2)15-22-25-20(23-24-21(25)28-3)14-16-8-6-5-7-9-16/h5-11,13,15H,4,12,14H2,1-3H3/b22-15-.
What are the key properties of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine?
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine has a molecular weight of 396.52 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine is sourced from PubChem (CID 110522232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).