3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one

C19H18N4O4S — CID 2313997

IUPAC3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C19H18N4O4S/c1-25-14-8-11(9-15(26-2)17(14)27-3)10-20-13-7-5-4-6-12(13)16-18(24)21-19(28)23-22-16/h4-10H,1-3H3,(H2,21,23,24,28)/b20-10+
InChIKeyJGMJTRLONLUEBZ-KEBDBYFISA-N
MW398.44 g/mol
LogP3.27
Rot. Bonds6

About 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one

3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one (PubChem CID 2313997) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one
PubChem CID2313997
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C19H18N4O4S/c1-25-14-8-11(9-15(26-2)17(14)27-3)10-20-13-7-5-4-6-12(13)16-18(24)21-19(28)23-22-16/h4-10H,1-3H3,(H2,21,23,24,28)/b20-10+
InChIKeyJGMJTRLONLUEBZ-KEBDBYFISA-N
XLogP3.27
TPSA101.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one 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 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one?
The IUPAC name of 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one (CID 2313997) is 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one?
The canonical SMILES for 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one is COc1cc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one?
The InChIKey is JGMJTRLONLUEBZ-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-25-14-8-11(9-15(26-2)17(14)27-3)10-20-13-7-5-4-6-12(13)16-18(24)21-19(28)23-22-16/h4-10H,1-3H3,(H2,21,23,24,28)/b20-10+.
What are the key properties of 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one?
3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one has a molecular weight of 398.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 2313997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).