1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C15H15N5O4 — CID 2792912

IUPAC1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O4/c1-8-13(9(2)21)14(19-15(18-8)16-7-17-19)10-4-5-12(24-3)11(6-10)20(22)23/h4-7,14H,1-3H3,(H,16,17,18)
InChIKeyYGDSIJNGFLQBME-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.07
Rot. Bonds4

About 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 2792912) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID2792912
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O4/c1-8-13(9(2)21)14(19-15(18-8)16-7-17-19)10-4-5-12(24-3)11(6-10)20(22)23/h4-7,14H,1-3H3,(H,16,17,18)
InChIKeyYGDSIJNGFLQBME-UHFFFAOYSA-N
XLogP2.07
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 2792912) is 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1[N+](=O)[O-].
What is the InChIKey of 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is YGDSIJNGFLQBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-8-13(9(2)21)14(19-15(18-8)16-7-17-19)10-4-5-12(24-3)11(6-10)20(22)23/h4-7,14H,1-3H3,(H,16,17,18).
What are the key properties of 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 329.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 2792912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).