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

C12H14BrN5 — CID 102814072

IUPAC[3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine
SMILESNCc1cc(Br)cc(N2CCn3cnnc3C2)c1
InChIInChI=1S/C12H14BrN5/c13-10-3-9(6-14)4-11(5-10)17-1-2-18-8-15-16-12(18)7-17/h3-5,8H,1-2,6-7,14H2
InChIKeyVHTRRNQVFYWGKL-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.52
Rot. Bonds2

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

[3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine (PubChem CID 102814072) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine
PubChem CID102814072
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name[3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine
SMILESNCc1cc(Br)cc(N2CCn3cnnc3C2)c1
InChIInChI=1S/C12H14BrN5/c13-10-3-9(6-14)4-11(5-10)17-1-2-18-8-15-16-12(18)7-17/h3-5,8H,1-2,6-7,14H2
InChIKeyVHTRRNQVFYWGKL-UHFFFAOYSA-N
XLogP1.52
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine?
The IUPAC name of [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine (CID 102814072) is [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine is NCc1cc(Br)cc(N2CCn3cnnc3C2)c1.
What is the InChIKey of [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine?
The InChIKey is VHTRRNQVFYWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5/c13-10-3-9(6-14)4-11(5-10)17-1-2-18-8-15-16-12(18)7-17/h3-5,8H,1-2,6-7,14H2.
What are the key properties of [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine?
[3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine has a molecular weight of 308.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]methanamine is sourced from PubChem (CID 102814072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).