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

C15H14FN5O3 — CID 40516641

IUPACmethyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCOC(=O)[C@@H](C)n1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C15H14FN5O3/c1-9(15(23)24-2)20-8-17-13-12(14(20)22)18-19-21(13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1
InChIKeyADUKDVFIEOAGHR-SECBINFHSA-N
MW331.31 g/mol
LogP0.91
Rot. Bonds4

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

methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (PubChem CID 40516641) has the molecular formula C15H14FN5O3 and a molecular weight of 331.31 g/mol. Its IUPAC name is methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
PubChem CID40516641
Molecular FormulaC15H14FN5O3
Molecular Weight331.31 g/mol
Exact Mass331.11
IUPAC Namemethyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCOC(=O)[C@@H](C)n1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C15H14FN5O3/c1-9(15(23)24-2)20-8-17-13-12(14(20)22)18-19-21(13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1
InChIKeyADUKDVFIEOAGHR-SECBINFHSA-N
XLogP0.91
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 43935906
methyl (2S)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7111187
ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 3241944
methyl (2S)-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476067
methyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160676
benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 3238318
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869428
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111105
ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160675

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The IUPAC name of methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (CID 40516641) is methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is COC(=O)[C@@H](C)n1cnc2c(nnn2Cc2ccc(F)cc2)c1=O.
What is the InChIKey of methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The InChIKey is ADUKDVFIEOAGHR-SECBINFHSA-N. The full InChI is InChI=1S/C15H14FN5O3/c1-9(15(23)24-2)20-8-17-13-12(14(20)22)18-19-21(13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate has a molecular weight of 331.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 40516641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).