N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C9H12ClN5 — CID 83186917

IUPACN-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCC(CCCl)Nc1nccn2cnnc12
InChIInChI=1S/C9H12ClN5/c1-7(2-3-10)13-8-9-14-12-6-15(9)5-4-11-8/h4-7H,2-3H2,1H3,(H,11,13)
InChIKeyOFTUWXNGDYUCTQ-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.55
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 83186917) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID83186917
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC NameN-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCC(CCCl)Nc1nccn2cnnc12
InChIInChI=1S/C9H12ClN5/c1-7(2-3-10)13-8-9-14-12-6-15(9)5-4-11-8/h4-7H,2-3H2,1H3,(H,11,13)
InChIKeyOFTUWXNGDYUCTQ-UHFFFAOYSA-N
XLogP1.55
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 83186917) is N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is CC(CCCl)Nc1nccn2cnnc12.
What is the InChIKey of N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is OFTUWXNGDYUCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-7(2-3-10)13-8-9-14-12-6-15(9)5-4-11-8/h4-7H,2-3H2,1H3,(H,11,13).
What are the key properties of N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 225.68 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 83186917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).