3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

C10H8BrN3OS — CID 135831435

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C10H8BrN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15)
InChIKeyKGUVOWHUVPLHPP-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.22
Rot. Bonds3

About 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135831435) has the molecular formula C10H8BrN3OS and a molecular weight of 298.17 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135831435
Molecular FormulaC10H8BrN3OS
Molecular Weight298.17 g/mol
Exact Mass296.96
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C10H8BrN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15)
InChIKeyKGUVOWHUVPLHPP-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromophenyl)methylsulfanyl]-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 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135831435) is 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(SCc2ccc(Br)cc2)[nH]1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is KGUVOWHUVPLHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 298.17 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135831435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).