2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H9N5O3 — CID 177376169

IUPAC2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2[nH]1
InChIInChI=1S/C12H9N5O3/c1-7-13-12-14-10(6-11(18)16(12)15-7)8-2-4-9(5-3-8)17(19)20/h2-6H,1H3,(H,13,14,15)
InChIKeyOKBDSMWCIPFYKN-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.30
Rot. Bonds2

About 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 177376169) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID177376169
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2[nH]1
InChIInChI=1S/C12H9N5O3/c1-7-13-12-14-10(6-11(18)16(12)15-7)8-2-4-9(5-3-8)17(19)20/h2-6H,1H3,(H,13,14,15)
InChIKeyOKBDSMWCIPFYKN-UHFFFAOYSA-N
XLogP1.30
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 177376169) is 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OKBDSMWCIPFYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-7-13-12-14-10(6-11(18)16(12)15-7)8-2-4-9(5-3-8)17(19)20/h2-6H,1H3,(H,13,14,15).
What are the key properties of 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 271.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 177376169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).