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

C19H12F4N6OS — CID 18554514

IUPAC2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H12F4N6OS/c20-11-5-7-12(8-6-11)29-17-16(27-28-29)18(25-10-24-17)31-9-15(30)26-14-4-2-1-3-13(14)19(21,22)23/h1-8,10H,9H2,(H,26,30)
InChIKeyFZMMXUNRLAJFKK-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.10
Rot. Bonds5

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

2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 18554514) has the molecular formula C19H12F4N6OS and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID18554514
Molecular FormulaC19H12F4N6OS
Molecular Weight448.41 g/mol
Exact Mass448.07
IUPAC Name2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H12F4N6OS/c20-11-5-7-12(8-6-11)29-17-16(27-28-29)18(25-10-24-17)31-9-15(30)26-14-4-2-1-3-13(14)19(21,22)23/h1-8,10H,9H2,(H,26,30)
InChIKeyFZMMXUNRLAJFKK-UHFFFAOYSA-N
XLogP4.10
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.10
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-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 18554514) is 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FZMMXUNRLAJFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N6OS/c20-11-5-7-12(8-6-11)29-17-16(27-28-29)18(25-10-24-17)31-9-15(30)26-14-4-2-1-3-13(14)19(21,22)23/h1-8,10H,9H2,(H,26,30).
What are the key properties of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 448.41 g/mol, XLogP of 4.10, 5 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-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18554514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).