3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine

C17H11F2N5S — CID 7118950

IUPAC3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
SMILESFc1ccc(-n2nnc3c(SCc4cccc(F)c4)ncnc32)cc1
InChIInChI=1S/C17H11F2N5S/c18-12-4-6-14(7-5-12)24-16-15(22-23-24)17(21-10-20-16)25-9-11-2-1-3-13(19)8-11/h1-8,10H,9H2
InChIKeyJGJLXKHTIBMFQQ-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.78
Rot. Bonds4

About 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine

3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine (PubChem CID 7118950) has the molecular formula C17H11F2N5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
PubChem CID7118950
Molecular FormulaC17H11F2N5S
Molecular Weight355.37 g/mol
Exact Mass355.07
IUPAC Name3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
SMILESFc1ccc(-n2nnc3c(SCc4cccc(F)c4)ncnc32)cc1
InChIInChI=1S/C17H11F2N5S/c18-12-4-6-14(7-5-12)24-16-15(22-23-24)17(21-10-20-16)25-9-11-2-1-3-13(19)8-11/h1-8,10H,9H2
InChIKeyJGJLXKHTIBMFQQ-UHFFFAOYSA-N
XLogP3.78
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine (CID 7118950) is 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine is Fc1ccc(-n2nnc3c(SCc4cccc(F)c4)ncnc32)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The InChIKey is JGJLXKHTIBMFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5S/c18-12-4-6-14(7-5-12)24-16-15(22-23-24)17(21-10-20-16)25-9-11-2-1-3-13(19)8-11/h1-8,10H,9H2.
What are the key properties of 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine has a molecular weight of 355.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7118950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).