3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C18H14FN5OS — CID 135413834

IUPAC3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C18H14FN5OS/c19-14-8-6-13(7-9-14)11-26-18-20-16-15(17(25)21-18)22-23-24(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,25)
InChIKeyKMGLDKQVUNEWJR-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.99
Rot. Bonds5

About 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135413834) has the molecular formula C18H14FN5OS and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135413834
Molecular FormulaC18H14FN5OS
Molecular Weight367.41 g/mol
Exact Mass367.09
IUPAC Name3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C18H14FN5OS/c19-14-8-6-13(7-9-14)11-26-18-20-16-15(17(25)21-18)22-23-24(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,25)
InChIKeyKMGLDKQVUNEWJR-UHFFFAOYSA-N
XLogP2.99
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135413834) is 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(SCc2ccc(F)cc2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KMGLDKQVUNEWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS/c19-14-8-6-13(7-9-14)11-26-18-20-16-15(17(25)21-18)22-23-24(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,25).
What are the key properties of 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 367.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135413834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).