N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide

C24H16FN7O3 — CID 71723716

IUPACN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16FN7O3/c25-19-12-5-4-9-17(19)14-31-23-20(29-30-31)22(26-21(27-23)15-7-2-1-3-8-15)28-24(33)16-10-6-11-18(13-16)32(34)35/h1-13H,14H2,(H,26,27,28,33)
InChIKeyQCAXQYNYBXEQHI-UHFFFAOYSA-N
MW469.44 g/mol
LogP4.24
Rot. Bonds6

About N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide (PubChem CID 71723716) has the molecular formula C24H16FN7O3 and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide
PubChem CID71723716
Molecular FormulaC24H16FN7O3
Molecular Weight469.44 g/mol
Exact Mass469.13
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16FN7O3/c25-19-12-5-4-9-17(19)14-31-23-20(29-30-31)22(26-21(27-23)15-7-2-1-3-8-15)28-24(33)16-10-6-11-18(13-16)32(34)35/h1-13H,14H2,(H,26,27,28,33)
InChIKeyQCAXQYNYBXEQHI-UHFFFAOYSA-N
XLogP4.24
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.24
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 N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide (CID 71723716) is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide?
The InChIKey is QCAXQYNYBXEQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN7O3/c25-19-12-5-4-9-17(19)14-31-23-20(29-30-31)22(26-21(27-23)15-7-2-1-3-8-15)28-24(33)16-10-6-11-18(13-16)32(34)35/h1-13H,14H2,(H,26,27,28,33).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide?
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide has a molecular weight of 469.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide is sourced from PubChem (CID 71723716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).