N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide

C24H17FN6O — CID 44590917

IUPACN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1F
InChIInChI=1S/C24H17FN6O/c25-19-14-8-7-13-18(19)24(32)28-22-20-23(27-21(26-22)17-11-5-2-6-12-17)31(30-29-20)15-16-9-3-1-4-10-16/h1-14H,15H2,(H,26,27,28,32)
InChIKeyHONMVHGQHMXSMV-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.33
Rot. Bonds5

About N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide

N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide (PubChem CID 44590917) has the molecular formula C24H17FN6O and a molecular weight of 424.44 g/mol. Its IUPAC name is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide
PubChem CID44590917
Molecular FormulaC24H17FN6O
Molecular Weight424.44 g/mol
Exact Mass424.14
IUPAC NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1F
InChIInChI=1S/C24H17FN6O/c25-19-14-8-7-13-18(19)24(32)28-22-20-23(27-21(26-22)17-11-5-2-6-12-17)31(30-29-20)15-16-9-3-1-4-10-16/h1-14H,15H2,(H,26,27,28,32)
InChIKeyHONMVHGQHMXSMV-UHFFFAOYSA-N
XLogP4.33
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine
CID 11154090
3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818451
3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 5011979
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
1-benzyl-N'-(2-fluorobenzoyl)-6-oxopyridazine-3-carbohydrazide
CID 51145336
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839
3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584581
ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101902
3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413815
2-fluoro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17088846

Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide?
The IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide (CID 44590917) is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide?
The canonical SMILES for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1F.
What is the InChIKey of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide?
The InChIKey is HONMVHGQHMXSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O/c25-19-14-8-7-13-18(19)24(32)28-22-20-23(27-21(26-22)17-11-5-2-6-12-17)31(30-29-20)15-16-9-3-1-4-10-16/h1-14H,15H2,(H,26,27,28,32).
What are the key properties of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide?
N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide has a molecular weight of 424.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide is sourced from PubChem (CID 44590917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).