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

C10H14ClN5 — CID 83187746

IUPACN-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NC(C)CCCl)nccn12
InChIInChI=1S/C10H14ClN5/c1-7(3-4-11)13-9-10-15-14-8(2)16(10)6-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyGJBGRRMZHOYQSI-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.86
Rot. Bonds4

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

N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 83187746) has the molecular formula C10H14ClN5 and a molecular weight of 239.71 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID83187746
Molecular FormulaC10H14ClN5
Molecular Weight239.71 g/mol
Exact Mass239.09
IUPAC NameN-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NC(C)CCCl)nccn12
InChIInChI=1S/C10H14ClN5/c1-7(3-4-11)13-9-10-15-14-8(2)16(10)6-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyGJBGRRMZHOYQSI-UHFFFAOYSA-N
XLogP1.86
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.86
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)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 83187746) is N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Cc1nnc2c(NC(C)CCCl)nccn12.
What is the InChIKey of N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is GJBGRRMZHOYQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5/c1-7(3-4-11)13-9-10-15-14-8(2)16(10)6-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13).
What are the key properties of N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(4-chlorobutan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 239.71 g/mol, XLogP of 1.86, 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)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 83187746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).