5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C13H11N5O2 — CID 42631947

IUPAC5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc2nnc(-c3ccc([N+](=O)[O-])cc3)n2c(C)n1
InChIInChI=1S/C13H11N5O2/c1-8-7-12-15-16-13(17(12)9(2)14-8)10-3-5-11(6-4-10)18(19)20/h3-7H,1-2H3
InChIKeyGRCJHRCXBYDBAI-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.32
Rot. Bonds2

About 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 42631947) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID42631947
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc2nnc(-c3ccc([N+](=O)[O-])cc3)n2c(C)n1
InChIInChI=1S/C13H11N5O2/c1-8-7-12-15-16-13(17(12)9(2)14-8)10-3-5-11(6-4-10)18(19)20/h3-7H,1-2H3
InChIKeyGRCJHRCXBYDBAI-UHFFFAOYSA-N
XLogP2.32
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
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 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 42631947) is 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cc2nnc(-c3ccc([N+](=O)[O-])cc3)n2c(C)n1.
What is the InChIKey of 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is GRCJHRCXBYDBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-8-7-12-15-16-13(17(12)9(2)14-8)10-3-5-11(6-4-10)18(19)20/h3-7H,1-2H3.
What are the key properties of 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 269.26 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 42631947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).