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

C11H12N4OS — CID 23412255

IUPAC5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
SMILESCOc1cccc(Nc2nc(=S)[nH]nc2C)c1
InChIInChI=1S/C11H12N4OS/c1-7-10(13-11(17)15-14-7)12-8-4-3-5-9(6-8)16-2/h3-6H,1-2H3,(H2,12,13,15,17)
InChIKeyFOLRXAYNSUBHFU-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.59
Rot. Bonds3

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

5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione (PubChem CID 23412255) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
PubChem CID23412255
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
SMILESCOc1cccc(Nc2nc(=S)[nH]nc2C)c1
InChIInChI=1S/C11H12N4OS/c1-7-10(13-11(17)15-14-7)12-8-4-3-5-9(6-8)16-2/h3-6H,1-2H3,(H2,12,13,15,17)
InChIKeyFOLRXAYNSUBHFU-UHFFFAOYSA-N
XLogP2.59
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione (CID 23412255) is 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione is COc1cccc(Nc2nc(=S)[nH]nc2C)c1.
What is the InChIKey of 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione?
The InChIKey is FOLRXAYNSUBHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7-10(13-11(17)15-14-7)12-8-4-3-5-9(6-8)16-2/h3-6H,1-2H3,(H2,12,13,15,17).
What are the key properties of 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione?
5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione has a molecular weight of 248.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).