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

C16H16FN5O3 — CID 43935906

IUPACmethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
SMILESCCC(C(=O)OC)n1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C16H16FN5O3/c1-3-12(16(24)25-2)21-9-18-14-13(15(21)23)19-20-22(14)8-10-4-6-11(17)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyORZVGKCWXIBQQT-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.30
Rot. Bonds5

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

methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate (PubChem CID 43935906) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
PubChem CID43935906
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Namemethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
SMILESCCC(C(=O)OC)n1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C16H16FN5O3/c1-3-12(16(24)25-2)21-9-18-14-13(15(21)23)19-20-22(14)8-10-4-6-11(17)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyORZVGKCWXIBQQT-UHFFFAOYSA-N
XLogP1.30
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40516641
methyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160676
ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 3241944
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 3238318
N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869428
methyl (2S)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7111187
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160675
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5007669
(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid
CID 7160687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate?
The IUPAC name of methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate (CID 43935906) is methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate.
What is the SMILES notation for methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate?
The canonical SMILES for methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate is CCC(C(=O)OC)n1cnc2c(nnn2Cc2ccc(F)cc2)c1=O.
What is the InChIKey of methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate?
The InChIKey is ORZVGKCWXIBQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-3-12(16(24)25-2)21-9-18-14-13(15(21)23)19-20-22(14)8-10-4-6-11(17)7-5-10/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate?
methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate has a molecular weight of 345.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate is sourced from PubChem (CID 43935906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).