methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate

C15H14FN5O2S — CID 7160726

IUPACmethyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1ncnc2c1nnn2Cc1ccccc1F
InChIInChI=1S/C15H14FN5O2S/c1-9(15(22)23-2)24-14-12-13(17-8-18-14)21(20-19-12)7-10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1
InChIKeyZQBDALGUIMQLDA-SECBINFHSA-N
MW347.38 g/mol
LogP2.06
Rot. Bonds5

About methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate

methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (PubChem CID 7160726) has the molecular formula C15H14FN5O2S and a molecular weight of 347.38 g/mol. Its IUPAC name is methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
PubChem CID7160726
Molecular FormulaC15H14FN5O2S
Molecular Weight347.38 g/mol
Exact Mass347.09
IUPAC Namemethyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1ncnc2c1nnn2Cc1ccccc1F
InChIInChI=1S/C15H14FN5O2S/c1-9(15(22)23-2)24-14-12-13(17-8-18-14)21(20-19-12)7-10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1
InChIKeyZQBDALGUIMQLDA-SECBINFHSA-N
XLogP2.06
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160731
methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate
CID 43955201
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7118843
methyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160676
1-(azepan-1-yl)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7160700
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 18554425
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 41027732
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18554424
3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine
CID 100991056
3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7141297
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-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (CID 7160726) is methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is COC(=O)[C@@H](C)Sc1ncnc2c1nnn2Cc1ccccc1F.
What is the InChIKey of methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The InChIKey is ZQBDALGUIMQLDA-SECBINFHSA-N. The full InChI is InChI=1S/C15H14FN5O2S/c1-9(15(22)23-2)24-14-12-13(17-8-18-14)21(20-19-12)7-10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate has a molecular weight of 347.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is sourced from PubChem (CID 7160726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).