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

C20H17FN6O2 — CID 7476478

IUPAC2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(F)c4)cnc32)c1
InChIInChI=1S/C20H17FN6O2/c1-12-6-13(2)8-16(7-12)27-19-18(24-25-27)20(29)26(11-22-19)10-17(28)23-15-5-3-4-14(21)9-15/h3-9,11H,10H2,1-2H3,(H,23,28)
InChIKeyRGHGPGSKVRDNQB-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.37
Rot. Bonds4

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

2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 7476478) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
PubChem CID7476478
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(F)c4)cnc32)c1
InChIInChI=1S/C20H17FN6O2/c1-12-6-13(2)8-16(7-12)27-19-18(24-25-27)20(29)26(11-22-19)10-17(28)23-15-5-3-4-14(21)9-15/h3-9,11H,10H2,1-2H3,(H,23,28)
InChIKeyRGHGPGSKVRDNQB-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-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869683
N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 16815746
N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475922
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
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]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7475943
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 7475905
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide
CID 16815709
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260
N-tert-butyl-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476454
N-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869684

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide (CID 7476478) is 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide is Cc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(F)c4)cnc32)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is RGHGPGSKVRDNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-12-6-13(2)8-16(7-12)27-19-18(24-25-27)20(29)26(11-22-19)10-17(28)23-15-5-3-4-14(21)9-15/h3-9,11H,10H2,1-2H3,(H,23,28).
What are the key properties of 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide?
2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)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 2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 7476478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).