2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C15H15FN4OS — CID 2510926

IUPAC2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOc3ccc(F)cc3)nc2n1
InChIInChI=1S/C15H15FN4OS/c1-10-9-11(2)20-14(17-10)18-15(19-20)22-8-7-21-13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeySHBGXRKZFSZGGU-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2510926) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2510926
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOc3ccc(F)cc3)nc2n1
InChIInChI=1S/C15H15FN4OS/c1-10-9-11(2)20-14(17-10)18-15(19-20)22-8-7-21-13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeySHBGXRKZFSZGGU-UHFFFAOYSA-N
XLogP3.05
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2510926) is 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCCOc3ccc(F)cc3)nc2n1.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SHBGXRKZFSZGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS/c1-10-9-11(2)20-14(17-10)18-15(19-20)22-8-7-21-13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2510926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).