5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C12H10BrN5OS — CID 135399178

IUPAC5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESNc1cc(=O)[nH]c2nnc(SCc3ccc(Br)cc3)n12
InChIInChI=1S/C12H10BrN5OS/c13-8-3-1-7(2-4-8)6-20-12-17-16-11-15-10(19)5-9(14)18(11)12/h1-5H,6,14H2,(H,15,16,19)
InChIKeyPXOXOKXCSOLKCM-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.05
Rot. Bonds3

About 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135399178) has the molecular formula C12H10BrN5OS and a molecular weight of 352.22 g/mol. Its IUPAC name is 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135399178
Molecular FormulaC12H10BrN5OS
Molecular Weight352.22 g/mol
Exact Mass350.98
IUPAC Name5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESNc1cc(=O)[nH]c2nnc(SCc3ccc(Br)cc3)n12
InChIInChI=1S/C12H10BrN5OS/c13-8-3-1-7(2-4-8)6-20-12-17-16-11-15-10(19)5-9(14)18(11)12/h1-5H,6,14H2,(H,15,16,19)
InChIKeyPXOXOKXCSOLKCM-UHFFFAOYSA-N
XLogP2.05
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-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 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135399178) is 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Nc1cc(=O)[nH]c2nnc(SCc3ccc(Br)cc3)n12.
What is the InChIKey of 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is PXOXOKXCSOLKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5OS/c13-8-3-1-7(2-4-8)6-20-12-17-16-11-15-10(19)5-9(14)18(11)12/h1-5H,6,14H2,(H,15,16,19).
What are the key properties of 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 352.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-bromophenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135399178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).