benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate

C20H16FN5O3 — CID 3238318

IUPACbenzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)OCc1ccccc1
InChIInChI=1S/C20H16FN5O3/c21-16-8-6-14(7-9-16)10-26-19-18(23-24-26)20(28)25(13-22-19)11-17(27)29-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2
InChIKeyGAGIRJUQUKDODJ-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.92
Rot. Bonds6

About benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate

benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (PubChem CID 3238318) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
PubChem CID3238318
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Namebenzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)OCc1ccccc1
InChIInChI=1S/C20H16FN5O3/c21-16-8-6-14(7-9-16)10-26-19-18(23-24-26)20(28)25(13-22-19)11-17(27)29-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2
InChIKeyGAGIRJUQUKDODJ-UHFFFAOYSA-N
XLogP1.92
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072
benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 40865079
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869421
N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030352
N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869428
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071
2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 7159175
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 45030338

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The IUPAC name of benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (CID 3238318) is benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The canonical SMILES for benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The InChIKey is GAGIRJUQUKDODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c21-16-8-6-14(7-9-16)10-26-19-18(23-24-26)20(28)25(13-22-19)11-17(27)29-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2.
What are the key properties of benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate has a molecular weight of 393.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 3238318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).