2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide

C20H17FN6O2 — CID 45030338

IUPAC2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)cc1F
InChIInChI=1S/C20H17FN6O2/c1-13-7-8-15(9-16(13)21)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,23,28)
InChIKeyUNMGIOAIBOWYFQ-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.12
Rot. Bonds5

About 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide

2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 45030338) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID45030338
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)cc1F
InChIInChI=1S/C20H17FN6O2/c1-13-7-8-15(9-16(13)21)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,23,28)
InChIKeyUNMGIOAIBOWYFQ-UHFFFAOYSA-N
XLogP2.12
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030365
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030190
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030121
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869421
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40998314
N-(3,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869384

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide (CID 45030338) is 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)cc1F.
What is the InChIKey of 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is UNMGIOAIBOWYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-13-7-8-15(9-16(13)21)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,23,28).
What are the key properties of 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide?
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 392.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 45030338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).