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

C18H16N4O3S — CID 2320080

IUPAC6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)cc1OC
InChIInChI=1S/C18H16N4O3S/c1-24-14-8-7-11(9-15(14)25-2)10-19-13-6-4-3-5-12(13)16-17(23)20-18(26)22-21-16/h3-10H,1-2H3,(H2,20,22,23,26)/b19-10+
InChIKeyYKLNXOOVLLGTTO-VXLYETTFSA-N
MW368.42 g/mol
LogP3.26
Rot. Bonds5

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

6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 2320080) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID2320080
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)cc1OC
InChIInChI=1S/C18H16N4O3S/c1-24-14-8-7-11(9-15(14)25-2)10-19-13-6-4-3-5-12(13)16-17(23)20-18(26)22-21-16/h3-10H,1-2H3,(H2,20,22,23,26)/b19-10+
InChIKeyYKLNXOOVLLGTTO-VXLYETTFSA-N
XLogP3.26
TPSA92.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-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

Related Compounds

6-(3,4-dimethoxybenzyl)-3-{(2E)-2-[4-(dimethylamino)benzylidene]hydrazinyl}-1,2,4-triazin-5(2H)-one
CID 135400228
3,4-Dimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7636941
6-(2-((2,3-Dimethoxybenzylidene)amino)PH)-5-hydroxy-1,2,4-triazine-3(4H)-thione
CID 2320091
Nsc213885
CID 5421832
1-[(E)-(3,4-dimethoxyphenyl)methyleneamino]-3-[4-(hydroxycarbamoyl)phenyl]thiourea
CID 53309934
6-[(3,4-dimethoxyphenyl)methyl]-3-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135519445
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(3-nitrobenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526891
N-[2-[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide
CID 21792140
N-{4-[(E)-{2-[6-(3,4-dimethoxybenzyl)-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl]hydrazinylidene}methyl]phenyl}acetamide
CID 135641152
1-[(3,4-Dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 932714
3-sulfanylidene-6-[2-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]-2H-1,2,4-triazin-5-one
CID 2313997
6-[2-[(2,5-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 2320090

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 2320080) is 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1ccc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is YKLNXOOVLLGTTO-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-24-14-8-7-11(9-15(14)25-2)10-19-13-6-4-3-5-12(13)16-17(23)20-18(26)22-21-16/h3-10H,1-2H3,(H2,20,22,23,26)/b19-10+.
What are the key properties of 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 368.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 2320080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).