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

C23H22FN7OS — CID 3241158

IUPAC2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H22FN7OS/c24-19-9-5-4-6-17(19)14-31-22-21(27-28-31)23(26-16-25-22)33-15-20(32)30-12-10-29(11-13-30)18-7-2-1-3-8-18/h1-9,16H,10-15H2
InChIKeyZLQJGQJKHNBZBN-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.85
Rot. Bonds6

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

2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3241158) has the molecular formula C23H22FN7OS and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3241158
Molecular FormulaC23H22FN7OS
Molecular Weight463.54 g/mol
Exact Mass463.16
IUPAC Name2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H22FN7OS/c24-19-9-5-4-6-17(19)14-31-22-21(27-28-31)23(26-16-25-22)33-15-20(32)30-12-10-29(11-13-30)18-7-2-1-3-8-18/h1-9,16H,10-15H2
InChIKeyZLQJGQJKHNBZBN-UHFFFAOYSA-N
XLogP2.85
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 3241158) is 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ZLQJGQJKHNBZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7OS/c24-19-9-5-4-6-17(19)14-31-22-21(27-28-31)23(26-16-25-22)33-15-20(32)30-12-10-29(11-13-30)18-7-2-1-3-8-18/h1-9,16H,10-15H2.
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 463.54 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3241158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).