2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone

C18H19FN6OS — CID 7118843

IUPAC2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCCCC1
InChIInChI=1S/C18H19FN6OS/c19-14-7-3-2-6-13(14)10-25-17-16(22-23-25)18(21-12-20-17)27-11-15(26)24-8-4-1-5-9-24/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyRUZHFVJEIIGWBV-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.51
Rot. Bonds5

About 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone

2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 7118843) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID7118843
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC Name2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCCCC1
InChIInChI=1S/C18H19FN6OS/c19-14-7-3-2-6-13(14)10-25-17-16(22-23-25)18(21-12-20-17)27-11-15(26)24-8-4-1-5-9-24/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyRUZHFVJEIIGWBV-UHFFFAOYSA-N
XLogP2.51
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone (CID 7118843) is 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCCCC1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is RUZHFVJEIIGWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6OS/c19-14-7-3-2-6-13(14)10-25-17-16(22-23-25)18(21-12-20-17)27-11-15(26)24-8-4-1-5-9-24/h2-3,6-7,12H,1,4-5,8-11H2.
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone?
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 386.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 7118843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).