N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H19FN6O2 — CID 20869418

IUPACN-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C21H19FN6O2/c1-2-14-5-9-17(10-6-14)24-18(29)12-27-13-23-20-19(21(27)30)25-26-28(20)11-15-3-7-16(22)8-4-15/h3-10,13H,2,11-12H2,1H3,(H,24,29)
InChIKeyQQQHMKFJVCMMKZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.38
Rot. Bonds6

About N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20869418) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20869418
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC NameN-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C21H19FN6O2/c1-2-14-5-9-17(10-6-14)24-18(29)12-27-13-23-20-19(21(27)30)25-26-28(20)11-15-3-7-16(22)8-4-15/h3-10,13H,2,11-12H2,1H3,(H,24,29)
InChIKeyQQQHMKFJVCMMKZ-UHFFFAOYSA-N
XLogP2.38
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869428
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869421
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
CID 16800745
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 45030145
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030190
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 45030338
N-(3-fluoro-4-methylphenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030365
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
CID 7476018

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20869418) is N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is CCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is QQQHMKFJVCMMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-2-14-5-9-17(10-6-14)24-18(29)12-27-13-23-20-19(21(27)30)25-26-28(20)11-15-3-7-16(22)8-4-15/h3-10,13H,2,11-12H2,1H3,(H,24,29).
What are the key properties of N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 406.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20869418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).