9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one

C16H15N7O3 — CID 3077738

IUPAC9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccc([N+](=O)[O-])cc3)nnc2c2c1ncn2C
InChIInChI=1S/C16H15N7O3/c1-3-8-21-14-12(20(2)9-17-14)15-19-18-13(22(15)16(21)24)10-4-6-11(7-5-10)23(25)26/h4-7,9H,3,8H2,1-2H3
InChIKeyIUSPKCFMVOAGNX-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.76
Rot. Bonds4

About 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one

9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077738) has the molecular formula C16H15N7O3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077738
Molecular FormulaC16H15N7O3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccc([N+](=O)[O-])cc3)nnc2c2c1ncn2C
InChIInChI=1S/C16H15N7O3/c1-3-8-21-14-12(20(2)9-17-14)15-19-18-13(22(15)16(21)24)10-4-6-11(7-5-10)23(25)26/h4-7,9H,3,8H2,1-2H3
InChIKeyIUSPKCFMVOAGNX-UHFFFAOYSA-N
XLogP1.76
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077738) is 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(-c3ccc([N+](=O)[O-])cc3)nnc2c2c1ncn2C.
What is the InChIKey of 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is IUSPKCFMVOAGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3/c1-3-8-21-14-12(20(2)9-17-14)15-19-18-13(22(15)16(21)24)10-4-6-11(7-5-10)23(25)26/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 353.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).