6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one

C11H11BrN4OS — CID 135433289

IUPAC6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1
InChIInChI=1S/C11H11BrN4OS/c1-2-18-11-14-10(17)9(15-16-11)7-5-6(12)3-4-8(7)13/h3-5H,2,13H2,1H3,(H,14,16,17)
InChIKeyQBQFCTBQWCRDIR-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.29
Rot. Bonds3

About 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one

6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135433289) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135433289
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1
InChIInChI=1S/C11H11BrN4OS/c1-2-18-11-14-10(17)9(15-16-11)7-5-6(12)3-4-8(7)13/h3-5H,2,13H2,1H3,(H,14,16,17)
InChIKeyQBQFCTBQWCRDIR-UHFFFAOYSA-N
XLogP2.29
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-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 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one (CID 135433289) is 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one is CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is QBQFCTBQWCRDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-2-18-11-14-10(17)9(15-16-11)7-5-6(12)3-4-8(7)13/h3-5H,2,13H2,1H3,(H,14,16,17).
What are the key properties of 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 327.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-bromophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135433289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).