3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine

C17H13FN6S — CID 7141297

IUPAC3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESFc1ccccc1Cn1nnc2c(SCc3cccnc3)ncnc21
InChIInChI=1S/C17H13FN6S/c18-14-6-2-1-5-13(14)9-24-16-15(22-23-24)17(21-11-20-16)25-10-12-4-3-7-19-8-12/h1-8,11H,9-10H2
InChIKeyZVHWCKDIMGYNKD-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.10
Rot. Bonds5

About 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine

3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine (PubChem CID 7141297) has the molecular formula C17H13FN6S and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
PubChem CID7141297
Molecular FormulaC17H13FN6S
Molecular Weight352.40 g/mol
Exact Mass352.09
IUPAC Name3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESFc1ccccc1Cn1nnc2c(SCc3cccnc3)ncnc21
InChIInChI=1S/C17H13FN6S/c18-14-6-2-1-5-13(14)9-24-16-15(22-23-24)17(21-11-20-16)25-10-12-4-3-7-19-8-12/h1-8,11H,9-10H2
InChIKeyZVHWCKDIMGYNKD-UHFFFAOYSA-N
XLogP3.10
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7087497
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
3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7141296
(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160731
7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 18554453
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 18554425
methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160726
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine (CID 7141297) is 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine is Fc1ccccc1Cn1nnc2c(SCc3cccnc3)ncnc21.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The InChIKey is ZVHWCKDIMGYNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6S/c18-14-6-2-1-5-13(14)9-24-16-15(22-23-24)17(21-11-20-16)25-10-12-4-3-7-19-8-12/h1-8,11H,9-10H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine has a molecular weight of 352.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7141297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).