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

C12H14BrN5 — CID 79713501

IUPAC5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
SMILESNc1cc(Br)ccc1CN1CCn2cnnc2C1
InChIInChI=1S/C12H14BrN5/c13-10-2-1-9(11(14)5-10)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2
InChIKeyYKKYGFLOUFKZDD-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.64
Rot. Bonds2

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

5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline (PubChem CID 79713501) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
PubChem CID79713501
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
SMILESNc1cc(Br)ccc1CN1CCn2cnnc2C1
InChIInChI=1S/C12H14BrN5/c13-10-2-1-9(11(14)5-10)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2
InChIKeyYKKYGFLOUFKZDD-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline (CID 79713501) is 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline is Nc1cc(Br)ccc1CN1CCn2cnnc2C1.
What is the InChIKey of 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline?
The InChIKey is YKKYGFLOUFKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5/c13-10-2-1-9(11(14)5-10)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2.
What are the key properties of 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline?
5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline has a molecular weight of 308.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline is sourced from PubChem (CID 79713501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).