5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H8FN5O3 — CID 3755425

IUPAC5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c([N+](=O)[O-])c(C=Cc2ccc(F)cc2)nc2nc[nH]n12
InChIInChI=1S/C13H8FN5O3/c14-9-4-1-8(2-5-9)3-6-10-11(19(21)22)12(20)18-13(17-10)15-7-16-18/h1-7H,(H,15,16,17)
InChIKeyXCBNTLMMKOQGAQ-UHFFFAOYSA-N
MW301.24 g/mol
LogP1.64
Rot. Bonds3

About 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 3755425) has the molecular formula C13H8FN5O3 and a molecular weight of 301.24 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID3755425
Molecular FormulaC13H8FN5O3
Molecular Weight301.24 g/mol
Exact Mass301.06
IUPAC Name5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c([N+](=O)[O-])c(C=Cc2ccc(F)cc2)nc2nc[nH]n12
InChIInChI=1S/C13H8FN5O3/c14-9-4-1-8(2-5-9)3-6-10-11(19(21)22)12(20)18-13(17-10)15-7-16-18/h1-7H,(H,15,16,17)
InChIKeyXCBNTLMMKOQGAQ-UHFFFAOYSA-N
XLogP1.64
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.64
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 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 3755425) is 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c([N+](=O)[O-])c(C=Cc2ccc(F)cc2)nc2nc[nH]n12.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XCBNTLMMKOQGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5O3/c14-9-4-1-8(2-5-9)3-6-10-11(19(21)22)12(20)18-13(17-10)15-7-16-18/h1-7H,(H,15,16,17).
What are the key properties of 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 301.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3755425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).