8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine

C6H5ClN6O2 — CID 13255931

IUPAC8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine
SMILESCc1nnc2c(Cl)nc([N+](=O)[O-])c(N)n12
InChIInChI=1S/C6H5ClN6O2/c1-2-10-11-5-3(7)9-6(13(14)15)4(8)12(2)5/h8H2,1H3
InChIKeyHYMXUSINLRNUCR-UHFFFAOYSA-N
MW228.60 g/mol
LogP0.58
Rot. Bonds1

About 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine

8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine (PubChem CID 13255931) has the molecular formula C6H5ClN6O2 and a molecular weight of 228.60 g/mol. Its IUPAC name is 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine.

Molecular Properties

Compound Name8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine
PubChem CID13255931
Molecular FormulaC6H5ClN6O2
Molecular Weight228.60 g/mol
Exact Mass228.02
IUPAC Name8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine
SMILESCc1nnc2c(Cl)nc([N+](=O)[O-])c(N)n12
InChIInChI=1S/C6H5ClN6O2/c1-2-10-11-5-3(7)9-6(13(14)15)4(8)12(2)5/h8H2,1H3
InChIKeyHYMXUSINLRNUCR-UHFFFAOYSA-N
XLogP0.58
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.60
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine?
The IUPAC name of 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine (CID 13255931) is 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine.
What is the SMILES notation for 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine?
The canonical SMILES for 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine is Cc1nnc2c(Cl)nc([N+](=O)[O-])c(N)n12.
What is the InChIKey of 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine?
The InChIKey is HYMXUSINLRNUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN6O2/c1-2-10-11-5-3(7)9-6(13(14)15)4(8)12(2)5/h8H2,1H3.
What are the key properties of 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine?
8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine has a molecular weight of 228.60 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine is sourced from PubChem (CID 13255931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).