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

C20H17FN6O2 — CID 7475922

IUPACN-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)Cn2cnc3c(nnn3-c3cccc(F)c3)c2=O)c1
InChIInChI=1S/C20H17FN6O2/c1-12-6-7-13(2)16(8-12)23-17(28)10-26-11-22-19-18(20(26)29)24-25-27(19)15-5-3-4-14(21)9-15/h3-9,11H,10H2,1-2H3,(H,23,28)
InChIKeyOWPBRISRXGVEHN-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.37
Rot. Bonds4

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

N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 7475922) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID7475922
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)Cn2cnc3c(nnn3-c3cccc(F)c3)c2=O)c1
InChIInChI=1S/C20H17FN6O2/c1-12-6-7-13(2)16(8-12)23-17(28)10-26-11-22-19-18(20(26)29)24-25-27(19)15-5-3-4-14(21)9-15/h3-9,11H,10H2,1-2H3,(H,23,28)
InChIKeyOWPBRISRXGVEHN-UHFFFAOYSA-N
XLogP2.37
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475935
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 7475905
2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 7476478
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7475943
N-(4-ethoxyphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475936
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7200001
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869538
N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869683
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869541
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide
CID 16815709
2-[3-(2,4-difluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide
CID 7476293
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869601

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 7475922) is N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is Cc1ccc(C)c(NC(=O)Cn2cnc3c(nnn3-c3cccc(F)c3)c2=O)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is OWPBRISRXGVEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-12-6-7-13(2)16(8-12)23-17(28)10-26-11-22-19-18(20(26)29)24-25-27(19)15-5-3-4-14(21)9-15/h3-9,11H,10H2,1-2H3,(H,23,28).
What are the key properties of N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 392.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 7475922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).