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

C14H11FN5O2S- — CID 7160731

IUPAC(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESC[C@@H](Sc1ncnc2c1nnn2Cc1ccccc1F)C(=O)[O-]
InChIInChI=1S/C14H12FN5O2S/c1-8(14(21)22)23-13-11-12(16-7-17-13)20(19-18-11)6-9-4-2-3-5-10(9)15/h2-5,7-8H,6H2,1H3,(H,21,22)/p-1/t8-/m1/s1
InChIKeyHFINTQDVEANTRT-MRVPVSSYSA-M
MW332.34 g/mol
LogP0.64
Rot. Bonds5

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

(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (PubChem CID 7160731) has the molecular formula C14H11FN5O2S- and a molecular weight of 332.34 g/mol. Its IUPAC name is (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
PubChem CID7160731
Molecular FormulaC14H11FN5O2S-
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESC[C@@H](Sc1ncnc2c1nnn2Cc1ccccc1F)C(=O)[O-]
InChIInChI=1S/C14H12FN5O2S/c1-8(14(21)22)23-13-11-12(16-7-17-13)20(19-18-11)6-9-4-2-3-5-10(9)15/h2-5,7-8H,6H2,1H3,(H,21,22)/p-1/t8-/m1/s1
InChIKeyHFINTQDVEANTRT-MRVPVSSYSA-M
XLogP0.64
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160726
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7118843
1-(azepan-1-yl)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7160700
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-N-(4-nitrophenyl)acetamide
CID 41027732
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 18554425
3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7141297
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
(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid
CID 7160687
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 1447154

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The IUPAC name of (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (CID 7160731) is (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is C[C@@H](Sc1ncnc2c1nnn2Cc1ccccc1F)C(=O)[O-].
What is the InChIKey of (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The InChIKey is HFINTQDVEANTRT-MRVPVSSYSA-M. The full InChI is InChI=1S/C14H12FN5O2S/c1-8(14(21)22)23-13-11-12(16-7-17-13)20(19-18-11)6-9-4-2-3-5-10(9)15/h2-5,7-8H,6H2,1H3,(H,21,22)/p-1/t8-/m1/s1.
What are the key properties of (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate has a molecular weight of 332.34 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is sourced from PubChem (CID 7160731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).