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

C24H16FIN6O — CID 71723718

IUPACN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1ccc(I)cc1
InChIInChI=1S/C24H16FIN6O/c25-19-9-5-4-8-17(19)14-32-23-20(30-31-32)22(27-21(28-23)15-6-2-1-3-7-15)29-24(33)16-10-12-18(26)13-11-16/h1-13H,14H2,(H,27,28,29,33)
InChIKeyVJMCQWDYPRJURY-UHFFFAOYSA-N
MW550.34 g/mol
LogP4.93
Rot. Bonds5

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

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide (PubChem CID 71723718) has the molecular formula C24H16FIN6O and a molecular weight of 550.34 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide
PubChem CID71723718
Molecular FormulaC24H16FIN6O
Molecular Weight550.34 g/mol
Exact Mass550.04
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1ccc(I)cc1
InChIInChI=1S/C24H16FIN6O/c25-19-9-5-4-8-17(19)14-32-23-20(30-31-32)22(27-21(28-23)15-6-2-1-3-7-15)29-24(33)16-10-12-18(26)13-11-16/h1-13H,14H2,(H,27,28,29,33)
InChIKeyVJMCQWDYPRJURY-UHFFFAOYSA-N
XLogP4.93
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.34
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclobutanecarboxamide
CID 71723438
4-(3-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)ureido)benzamide
CID 44819201
9-(Ortho-fluorobenzyl)-2-phenyl-azaadenine (1bis)
CID 71723436
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide
CID 71723437
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopentanecarboxamide
CID 71723439
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclohexanecarboxamide
CID 71723577
3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 71723580
3-fluoro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 71723581
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-3-nitrobenzamide
CID 71723716
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-nitrobenzamide
CID 71723717
4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 71723720
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide
CID 130200282

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide (CID 71723718) is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1ccc(I)cc1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide?
The InChIKey is VJMCQWDYPRJURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FIN6O/c25-19-9-5-4-8-17(19)14-32-23-20(30-31-32)22(27-21(28-23)15-6-2-1-3-7-15)29-24(33)16-10-12-18(26)13-11-16/h1-13H,14H2,(H,27,28,29,33).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide?
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]-4-iodobenzamide has a molecular weight of 550.34 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-iodobenzamide is sourced from PubChem (CID 71723718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).