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

C9H12ClN5 — CID 65029623

IUPACN-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NC(C)CCl)nccn12
InChIInChI=1S/C9H12ClN5/c1-6(5-10)12-8-9-14-13-7(2)15(9)4-3-11-8/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyHIFAMQCWWFNTII-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.47
Rot. Bonds3

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

N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 65029623) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID65029623
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC NameN-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NC(C)CCl)nccn12
InChIInChI=1S/C9H12ClN5/c1-6(5-10)12-8-9-14-13-7(2)15(9)4-3-11-8/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyHIFAMQCWWFNTII-UHFFFAOYSA-N
XLogP1.47
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.47
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-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 65029623) is N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Cc1nnc2c(NC(C)CCl)nccn12.
What is the InChIKey of N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is HIFAMQCWWFNTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-6(5-10)12-8-9-14-13-7(2)15(9)4-3-11-8/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 225.68 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 65029623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).