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

C18H13FN6O3 — CID 7111105

IUPAC3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN6O3/c19-14-5-1-13(2-6-14)10-24-17-16(21-22-24)18(26)23(11-20-17)9-12-3-7-15(8-4-12)25(27)28/h1-8,11H,9-10H2
InChIKeyKAYMEETWOAFLKE-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.13
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7111105) has the molecular formula C18H13FN6O3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID7111105
Molecular FormulaC18H13FN6O3
Molecular Weight380.34 g/mol
Exact Mass380.10
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN6O3/c19-14-5-1-13(2-6-14)10-24-17-16(21-22-24)18(26)23(11-20-17)9-12-3-7-15(8-4-12)25(27)28/h1-8,11H,9-10H2
InChIKeyKAYMEETWOAFLKE-UHFFFAOYSA-N
XLogP2.13
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.13
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-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 7111105) is 3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KAYMEETWOAFLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O3/c19-14-5-1-13(2-6-14)10-24-17-16(21-22-24)18(26)23(11-20-17)9-12-3-7-15(8-4-12)25(27)28/h1-8,11H,9-10H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 380.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7111105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).