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

C17H17FN6OS — CID 7118794

IUPAC2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C17H17FN6OS/c18-13-5-3-12(4-6-13)9-24-16-15(21-22-24)17(20-11-19-16)26-10-14(25)23-7-1-2-8-23/h3-6,11H,1-2,7-10H2
InChIKeyHSMDAAODIADICE-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.12
Rot. Bonds5

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

2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 7118794) has the molecular formula C17H17FN6OS and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID7118794
Molecular FormulaC17H17FN6OS
Molecular Weight372.43 g/mol
Exact Mass372.12
IUPAC Name2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C17H17FN6OS/c18-13-5-3-12(4-6-13)9-24-16-15(21-22-24)17(20-11-19-16)26-10-14(25)23-7-1-2-8-23/h3-6,11H,1-2,7-10H2
InChIKeyHSMDAAODIADICE-UHFFFAOYSA-N
XLogP2.12
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 7118794) is 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)N1CCCC1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is HSMDAAODIADICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6OS/c18-13-5-3-12(4-6-13)9-24-16-15(21-22-24)17(20-11-19-16)26-10-14(25)23-7-1-2-8-23/h3-6,11H,1-2,7-10H2.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 372.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7118794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).