3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C17H11FN6O3 — CID 7475967

IUPAC3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN6O3/c18-12-4-2-5-13(8-12)23-16-15(20-21-23)17(25)22(10-19-16)9-11-3-1-6-14(7-11)24(26)27/h1-8,10H,9H2
InChIKeyBPHBVBBGUPOTLI-UHFFFAOYSA-N
MW366.31 g/mol
LogP2.07
Rot. Bonds4

About 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7475967) has the molecular formula C17H11FN6O3 and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID7475967
Molecular FormulaC17H11FN6O3
Molecular Weight366.31 g/mol
Exact Mass366.09
IUPAC Name3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN6O3/c18-12-4-2-5-13(8-12)23-16-15(20-21-23)17(25)22(10-19-16)9-11-3-1-6-14(7-11)24(26)27/h1-8,10H,9H2
InChIKeyBPHBVBBGUPOTLI-UHFFFAOYSA-N
XLogP2.07
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
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 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 7475967) is 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BPHBVBBGUPOTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O3/c18-12-4-2-5-13(8-12)23-16-15(20-21-23)17(25)22(10-19-16)9-11-3-1-6-14(7-11)24(26)27/h1-8,10H,9H2.
What are the key properties of 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 366.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7475967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).