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

C18H18N4O2S — CID 6860172

IUPAC(E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1OC
InChIInChI=1S/C18H18N4O2S/c1-23-15-11-7-10-14(16(15)24-2)12-19-22-17(20-21-18(22)25-3)13-8-5-4-6-9-13/h4-12H,1-3H3/b19-12+
InChIKeyIWGNZSHYQVXZRH-XDHOZWIPSA-N
MW354.44 g/mol
LogP3.57
Rot. Bonds6

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

(E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 6860172) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
PubChem CID6860172
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1OC
InChIInChI=1S/C18H18N4O2S/c1-23-15-11-7-10-14(16(15)24-2)12-19-22-17(20-21-18(22)25-3)13-8-5-4-6-9-13/h4-12H,1-3H3/b19-12+
InChIKeyIWGNZSHYQVXZRH-XDHOZWIPSA-N
XLogP3.57
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine (CID 6860172) is (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine is COc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1OC.
What is the InChIKey of (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is IWGNZSHYQVXZRH-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-23-15-11-7-10-14(16(15)24-2)12-19-22-17(20-21-18(22)25-3)13-8-5-4-6-9-13/h4-12H,1-3H3/b19-12+.
What are the key properties of (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 354.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dimethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6860172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).