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

C17H17FN6O2S — CID 3243765

IUPAC2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C17H17FN6O2S/c18-11-3-5-12(6-4-11)24-16-15(22-23-24)17(21-10-20-16)27-9-14(25)19-8-13-2-1-7-26-13/h3-6,10,13H,1-2,7-9H2,(H,19,25)
InChIKeyCAMDZOMVTGRKAN-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.74
Rot. Bonds6

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

2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3243765) has the molecular formula C17H17FN6O2S and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3243765
Molecular FormulaC17H17FN6O2S
Molecular Weight388.43 g/mol
Exact Mass388.11
IUPAC Name2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C17H17FN6O2S/c18-11-3-5-12(6-4-11)24-16-15(22-23-24)17(21-10-20-16)27-9-14(25)19-8-13-2-1-7-26-13/h3-6,10,13H,1-2,7-9H2,(H,19,25)
InChIKeyCAMDZOMVTGRKAN-UHFFFAOYSA-N
XLogP1.74
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3243765) is 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCC1CCCO1.
What is the InChIKey of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is CAMDZOMVTGRKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2S/c18-11-3-5-12(6-4-11)24-16-15(22-23-24)17(21-10-20-16)27-9-14(25)19-8-13-2-1-7-26-13/h3-6,10,13H,1-2,7-9H2,(H,19,25).
What are the key properties of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 388.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3243765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).