(E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine

C19H20N4O3S — CID 70681895

IUPAC(E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
SMILESCOc1cc(-c2nnc(SC)n2/N=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H20N4O3S/c1-24-15-10-14(11-16(25-2)17(15)26-3)18-21-22-19(27-4)23(18)20-12-13-8-6-5-7-9-13/h5-12H,1-4H3/b20-12+
InChIKeyKAUJCNYXOKMXJH-UDWIEESQSA-N
MW384.46 g/mol
LogP3.58
Rot. Bonds7

About (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine

(E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine (PubChem CID 70681895) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
PubChem CID70681895
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name(E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
SMILESCOc1cc(-c2nnc(SC)n2/N=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H20N4O3S/c1-24-15-10-14(11-16(25-2)17(15)26-3)18-21-22-19(27-4)23(18)20-12-13-8-6-5-7-9-13/h5-12H,1-4H3/b20-12+
InChIKeyKAUJCNYXOKMXJH-UDWIEESQSA-N
XLogP3.58
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine?
The IUPAC name of (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine (CID 70681895) is (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine.
What is the SMILES notation for (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine?
The canonical SMILES for (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine is COc1cc(-c2nnc(SC)n2/N=C/c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine?
The InChIKey is KAUJCNYXOKMXJH-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-24-15-10-14(11-16(25-2)17(15)26-3)18-21-22-19(27-4)23(18)20-12-13-8-6-5-7-9-13/h5-12H,1-4H3/b20-12+.
What are the key properties of (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine?
(E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine has a molecular weight of 384.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine is sourced from PubChem (CID 70681895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).