6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one

C13H8BrN5O — CID 164757515

IUPAC6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one
SMILESNC#Cc1cccc(-c2cn3nc(Br)nc3c(=O)[nH]2)c1
InChIInChI=1S/C13H8BrN5O/c14-13-17-11-12(20)16-10(7-19(11)18-13)9-3-1-2-8(6-9)4-5-15/h1-3,6-7H,15H2,(H,16,20)
InChIKeyXBRLTLUDNXFVHL-UHFFFAOYSA-N
MW330.15 g/mol
LogP1.11
Rot. Bonds1

About 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one

6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one (PubChem CID 164757515) has the molecular formula C13H8BrN5O and a molecular weight of 330.15 g/mol. Its IUPAC name is 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one.

Molecular Properties

Compound Name6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one
PubChem CID164757515
Molecular FormulaC13H8BrN5O
Molecular Weight330.15 g/mol
Exact Mass328.99
IUPAC Name6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one
SMILESNC#Cc1cccc(-c2cn3nc(Br)nc3c(=O)[nH]2)c1
InChIInChI=1S/C13H8BrN5O/c14-13-17-11-12(20)16-10(7-19(11)18-13)9-3-1-2-8(6-9)4-5-15/h1-3,6-7H,15H2,(H,16,20)
InChIKeyXBRLTLUDNXFVHL-UHFFFAOYSA-N
XLogP1.11
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-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-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one?
The IUPAC name of 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one (CID 164757515) is 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one.
What is the SMILES notation for 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one?
The canonical SMILES for 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one is NC#Cc1cccc(-c2cn3nc(Br)nc3c(=O)[nH]2)c1.
What is the InChIKey of 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one?
The InChIKey is XBRLTLUDNXFVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5O/c14-13-17-11-12(20)16-10(7-19(11)18-13)9-3-1-2-8(6-9)4-5-15/h1-3,6-7H,15H2,(H,16,20).
What are the key properties of 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one?
6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one has a molecular weight of 330.15 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-aminoethynyl)phenyl]-2-bromo-7H-[1,2,4]triazolo[1,5-a]pyrazin-8-one is sourced from PubChem (CID 164757515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).