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

C10H9BrN4OS — CID 6497057

IUPAC6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCNc1ccc(Br)cc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H9BrN4OS/c1-12-7-3-2-5(11)4-6(7)8-9(16)13-10(17)15-14-8/h2-4,12H,1H3,(H2,13,15,16,17)
InChIKeyNAFBFBLUMIMJAZ-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.30
Rot. Bonds2

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

6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6497057) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6497057
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCNc1ccc(Br)cc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H9BrN4OS/c1-12-7-3-2-5(11)4-6(7)8-9(16)13-10(17)15-14-8/h2-4,12H,1H3,(H2,13,15,16,17)
InChIKeyNAFBFBLUMIMJAZ-UHFFFAOYSA-N
XLogP2.30
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6497057) is 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CNc1ccc(Br)cc1-c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is NAFBFBLUMIMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c1-12-7-3-2-5(11)4-6(7)8-9(16)13-10(17)15-14-8/h2-4,12H,1H3,(H2,13,15,16,17).
What are the key properties of 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 313.18 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6497057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).