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

C17H13FN6S — CID 7141296

IUPAC3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESFc1ccc(Cn2nnc3c(SCc4ccccn4)ncnc32)cc1
InChIInChI=1S/C17H13FN6S/c18-13-6-4-12(5-7-13)9-24-16-15(22-23-24)17(21-11-20-16)25-10-14-3-1-2-8-19-14/h1-8,11H,9-10H2
InChIKeyOZAIJAUZPLWQJE-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.10
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine (PubChem CID 7141296) has the molecular formula C17H13FN6S and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
PubChem CID7141296
Molecular FormulaC17H13FN6S
Molecular Weight352.40 g/mol
Exact Mass352.09
IUPAC Name3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESFc1ccc(Cn2nnc3c(SCc4ccccn4)ncnc32)cc1
InChIInChI=1S/C17H13FN6S/c18-13-6-4-12(5-7-13)9-24-16-15(22-23-24)17(21-11-20-16)25-10-14-3-1-2-8-19-14/h1-8,11H,9-10H2
InChIKeyOZAIJAUZPLWQJE-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine (CID 7141296) is 3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine is Fc1ccc(Cn2nnc3c(SCc4ccccn4)ncnc32)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The InChIKey is OZAIJAUZPLWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6S/c18-13-6-4-12(5-7-13)9-24-16-15(22-23-24)17(21-11-20-16)25-10-14-3-1-2-8-19-14/h1-8,11H,9-10H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
3-[(4-fluorophenyl)methyl]-7-(pyridin-2-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-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7141296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).