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

C18H11F3N6O4 — CID 40865166

IUPAC6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(OC(F)(F)F)cc3)c2ncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11F3N6O4/c19-18(20,21)31-14-6-4-12(5-7-14)26-16-15(23-24-26)17(28)25(10-22-16)9-11-2-1-3-13(8-11)27(29)30/h1-8,10H,9H2
InChIKeyBPCGANHGGKFEAB-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.83
Rot. Bonds5

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

6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 40865166) has the molecular formula C18H11F3N6O4 and a molecular weight of 432.32 g/mol. Its IUPAC name is 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID40865166
Molecular FormulaC18H11F3N6O4
Molecular Weight432.32 g/mol
Exact Mass432.08
IUPAC Name6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(OC(F)(F)F)cc3)c2ncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11F3N6O4/c19-18(20,21)31-14-6-4-12(5-7-14)26-16-15(23-24-26)17(28)25(10-22-16)9-11-2-1-3-13(8-11)27(29)30/h1-8,10H,9H2
InChIKeyBPCGANHGGKFEAB-UHFFFAOYSA-N
XLogP2.83
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.83
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 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one (CID 40865166) is 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(OC(F)(F)F)cc3)c2ncn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BPCGANHGGKFEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O4/c19-18(20,21)31-14-6-4-12(5-7-14)26-16-15(23-24-26)17(28)25(10-22-16)9-11-2-1-3-13(8-11)27(29)30/h1-8,10H,9H2.
What are the key properties of 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one?
6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 432.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 40865166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).