3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide

C13H15BrN6O — CID 102774711

IUPAC3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide
SMILESNNC(=O)c1ccc(CN2CCn3cnnc3C2)c(Br)c1
InChIInChI=1S/C13H15BrN6O/c14-11-5-9(13(21)17-15)1-2-10(11)6-19-3-4-20-8-16-18-12(20)7-19/h1-2,5,8H,3-4,6-7,15H2,(H,17,21)
InChIKeyYZVVADRBXLOCIY-UHFFFAOYSA-N
MW351.21 g/mol
LogP0.66
Rot. Bonds3

About 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide

3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide (PubChem CID 102774711) has the molecular formula C13H15BrN6O and a molecular weight of 351.21 g/mol. Its IUPAC name is 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide
PubChem CID102774711
Molecular FormulaC13H15BrN6O
Molecular Weight351.21 g/mol
Exact Mass350.05
IUPAC Name3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide
SMILESNNC(=O)c1ccc(CN2CCn3cnnc3C2)c(Br)c1
InChIInChI=1S/C13H15BrN6O/c14-11-5-9(13(21)17-15)1-2-10(11)6-19-3-4-20-8-16-18-12(20)7-19/h1-2,5,8H,3-4,6-7,15H2,(H,17,21)
InChIKeyYZVVADRBXLOCIY-UHFFFAOYSA-N
XLogP0.66
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide?
The IUPAC name of 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide (CID 102774711) is 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide.
What is the SMILES notation for 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide?
The canonical SMILES for 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide is NNC(=O)c1ccc(CN2CCn3cnnc3C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide?
The InChIKey is YZVVADRBXLOCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN6O/c14-11-5-9(13(21)17-15)1-2-10(11)6-19-3-4-20-8-16-18-12(20)7-19/h1-2,5,8H,3-4,6-7,15H2,(H,17,21).
What are the key properties of 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide?
3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide has a molecular weight of 351.21 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide is sourced from PubChem (CID 102774711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).