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

C17H18FN5O2S — CID 7160675

IUPACethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@@H](CC)Sc1ncnc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN5O2S/c1-3-13(17(24)25-4-2)26-16-14-15(19-10-20-16)23(22-21-14)9-11-5-7-12(18)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyIADSMSTUZBYZDU-CYBMUJFWSA-N
MW375.43 g/mol
LogP2.84
Rot. Bonds7

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

ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (PubChem CID 7160675) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
PubChem CID7160675
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Nameethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@@H](CC)Sc1ncnc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN5O2S/c1-3-13(17(24)25-4-2)26-16-14-15(19-10-20-16)23(22-21-14)9-11-5-7-12(18)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyIADSMSTUZBYZDU-CYBMUJFWSA-N
XLogP2.84
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160676
(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid
CID 7160687
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7119007
methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate
CID 43955201
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7118794
methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 43935906
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7118771
3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 43955231

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The IUPAC name of ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (CID 7160675) is ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The canonical SMILES for ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is CCOC(=O)[C@@H](CC)Sc1ncnc2c1nnn2Cc1ccc(F)cc1.
What is the InChIKey of ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The InChIKey is IADSMSTUZBYZDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-3-13(17(24)25-4-2)26-16-14-15(19-10-20-16)23(22-21-14)9-11-5-7-12(18)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate has a molecular weight of 375.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is sourced from PubChem (CID 7160675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).