5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione

C12H14N4O2S — CID 23412306

IUPAC5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
SMILESCOc1ccc(Nc2nc(=S)[nH]nc2C)cc1OC
InChIInChI=1S/C12H14N4O2S/c1-7-11(14-12(19)16-15-7)13-8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H2,13,14,16,19)
InChIKeyYHYLXNVMCZBEEO-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.60
Rot. Bonds4

About 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione

5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione (PubChem CID 23412306) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
PubChem CID23412306
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
SMILESCOc1ccc(Nc2nc(=S)[nH]nc2C)cc1OC
InChIInChI=1S/C12H14N4O2S/c1-7-11(14-12(19)16-15-7)13-8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H2,13,14,16,19)
InChIKeyYHYLXNVMCZBEEO-UHFFFAOYSA-N
XLogP2.60
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione 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

5-anilino-6-methyl-2H-1,2,4-triazine-3-thione
CID 23412289
4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione
CID 15994903
N-(3,4-dimethoxyphenyl)-3-methylpyrido[2,3-b]pyrazin-2-amine
CID 54613432
2-N,3-N-bis(3,4-dimethoxyphenyl)benzo[g]quinoxaline-2,3-diamine
CID 70165713
5-N,6-N-bis(3,4-dimethoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 11676208
N-(3,4-dimethoxyphenyl)-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 80911783
N-(3,4-dimethoxyphenyl)-6-fluoro-1H-indazol-3-amine
CID 162651967
N-(3,4-dimethoxyphenyl)-6,7-dimethoxyisoquinolin-1-amine
CID 156575619
2-(3-chloro-4-methoxyphenyl)-N-(3,4-dimethoxyphenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 22329676
N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582479
4-chloro-N-(3,4-dimethoxyphenyl)-1,2,5-thiadiazol-3-amine
CID 43426983
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione (CID 23412306) is 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione is COc1ccc(Nc2nc(=S)[nH]nc2C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione?
The InChIKey is YHYLXNVMCZBEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7-11(14-12(19)16-15-7)13-8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H2,13,14,16,19).
What are the key properties of 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione?
5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione has a molecular weight of 278.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).