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

C18H11F3N6O2 — CID 20869601

IUPACN-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H11F3N6O2/c19-10-1-4-12(5-2-10)27-17-16(24-25-27)18(29)26(9-22-17)8-15(28)23-14-6-3-11(20)7-13(14)21/h1-7,9H,8H2,(H,23,28)
InChIKeyLCLIAYLTBHCWOB-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.03
Rot. Bonds4

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

N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20869601) has the molecular formula C18H11F3N6O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20869601
Molecular FormulaC18H11F3N6O2
Molecular Weight400.32 g/mol
Exact Mass400.09
IUPAC NameN-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H11F3N6O2/c19-10-1-4-12(5-2-10)27-17-16(24-25-27)18(29)26(9-22-17)8-15(28)23-14-6-3-11(20)7-13(14)21/h1-7,9H,8H2,(H,23,28)
InChIKeyLCLIAYLTBHCWOB-UHFFFAOYSA-N
XLogP2.03
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869541
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502
2-[3-(2,4-difluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide
CID 7476293
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869538
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598
N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869467
N-cyclopentyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869615
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869612
N-cyclohexyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869616
N-(2-ethoxyphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475935
N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475922
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111190

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20869601) is N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is LCLIAYLTBHCWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O2/c19-10-1-4-12(5-2-10)27-17-16(24-25-27)18(29)26(9-22-17)8-15(28)23-14-6-3-11(20)7-13(14)21/h1-7,9H,8H2,(H,23,28).
What are the key properties of N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 400.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20869601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).