2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide

C20H17FN6OS — CID 7118947

IUPAC2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCCc1ccccc1
InChIInChI=1S/C20H17FN6OS/c21-15-6-8-16(9-7-15)27-19-18(25-26-27)20(24-13-23-19)29-12-17(28)22-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,28)
InChIKeyQMOYXKYMMNERPS-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.80
Rot. Bonds7

About 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 7118947) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID7118947
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Name2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCCc1ccccc1
InChIInChI=1S/C20H17FN6OS/c21-15-6-8-16(9-7-15)27-19-18(25-26-27)20(24-13-23-19)29-12-17(28)22-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,28)
InChIKeyQMOYXKYMMNERPS-UHFFFAOYSA-N
XLogP2.80
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 7118947) is 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide is O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCCc1ccccc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is QMOYXKYMMNERPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS/c21-15-6-8-16(9-7-15)27-19-18(25-26-27)20(24-13-23-19)29-12-17(28)22-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,28).
What are the key properties of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 7118947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).