2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C6H6N6O3 — CID 537534

IUPAC2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(N)[nH]n2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N6O3/c1-2-3(12(14)15)4(13)11-6(8-2)9-5(7)10-11/h1H3,(H3,7,8,9,10)
InChIKeyKUHCVQVCJRLMAO-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.78
Rot. Bonds1

About 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 537534) has the molecular formula C6H6N6O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID537534
Molecular FormulaC6H6N6O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(N)[nH]n2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N6O3/c1-2-3(12(14)15)4(13)11-6(8-2)9-5(7)10-11/h1H3,(H3,7,8,9,10)
InChIKeyKUHCVQVCJRLMAO-UHFFFAOYSA-N
XLogP-0.78
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
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 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 537534) is 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(N)[nH]n2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KUHCVQVCJRLMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O3/c1-2-3(12(14)15)4(13)11-6(8-2)9-5(7)10-11/h1H3,(H3,7,8,9,10).
What are the key properties of 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 210.15 g/mol, XLogP of -0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 537534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).