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

C19H15FN6O3 — CID 20869683

IUPACN-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(F)c4)cnc32)c1
InChIInChI=1S/C19H15FN6O3/c1-29-15-7-3-6-14(9-15)26-18-17(23-24-26)19(28)25(11-21-18)10-16(27)22-13-5-2-4-12(20)8-13/h2-9,11H,10H2,1H3,(H,22,27)
InChIKeyXNROLQMWVZERGK-UHFFFAOYSA-N
MW394.37 g/mol
LogP1.76
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20869683) has the molecular formula C19H15FN6O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20869683
Molecular FormulaC19H15FN6O3
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC NameN-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(F)c4)cnc32)c1
InChIInChI=1S/C19H15FN6O3/c1-29-15-7-3-6-14(9-15)26-18-17(23-24-26)19(28)25(11-21-18)10-16(27)22-13-5-2-4-12(20)8-13/h2-9,11H,10H2,1H3,(H,22,27)
InChIKeyXNROLQMWVZERGK-UHFFFAOYSA-N
XLogP1.76
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869684
N-(3-chlorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869685
2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 7476478
N-(4-ethoxyphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475936
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
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
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
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7200001
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7475943

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20869683) is N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(F)c4)cnc32)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is XNROLQMWVZERGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O3/c1-29-15-7-3-6-14(9-15)26-18-17(23-24-26)19(28)25(11-21-18)10-16(27)22-13-5-2-4-12(20)8-13/h2-9,11H,10H2,1H3,(H,22,27).
What are the key properties of N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 394.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20869683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).