(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine

C20H22N4O2S — CID 6859997

IUPAC(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC
InChIInChI=1S/C20H22N4O2S/c1-4-25-17-12-11-15(13-18(17)26-5-2)14-21-24-19(22-23-20(24)27-3)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3/b21-14+
InChIKeyJGHXOQLVCULWEO-KGENOOAVSA-N
MW382.49 g/mol
LogP4.35
Rot. Bonds8

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

(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 6859997) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
PubChem CID6859997
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC
InChIInChI=1S/C20H22N4O2S/c1-4-25-17-12-11-15(13-18(17)26-5-2)14-21-24-19(22-23-20(24)27-3)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3/b21-14+
InChIKeyJGHXOQLVCULWEO-KGENOOAVSA-N
XLogP4.35
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521595
(Z)-1-(3-ethoxy-4-methoxyphenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028006
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520304
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
4-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126065855
4-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520282
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
4-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126060405

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine (CID 6859997) is (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine is CCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC.
What is the InChIKey of (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is JGHXOQLVCULWEO-KGENOOAVSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-4-25-17-12-11-15(13-18(17)26-5-2)14-21-24-19(22-23-20(24)27-3)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3/b21-14+.
What are the key properties of (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 382.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6859997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).