2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C15H14BrFN4S — CID 55867550

IUPAC2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(SCc3ccc(F)cc3Br)nn2c(C)c1C
InChIInChI=1S/C15H14BrFN4S/c1-8-9(2)18-14-19-15(20-21(14)10(8)3)22-7-11-4-5-12(17)6-13(11)16/h4-6H,7H2,1-3H3
InChIKeyHAFOCNNNEPDOCQ-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.24
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 55867550) has the molecular formula C15H14BrFN4S and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID55867550
Molecular FormulaC15H14BrFN4S
Molecular Weight381.27 g/mol
Exact Mass380.01
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(SCc3ccc(F)cc3Br)nn2c(C)c1C
InChIInChI=1S/C15H14BrFN4S/c1-8-9(2)18-14-19-15(20-21(14)10(8)3)22-7-11-4-5-12(17)6-13(11)16/h4-6H,7H2,1-3H3
InChIKeyHAFOCNNNEPDOCQ-UHFFFAOYSA-N
XLogP4.24
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 55867550) is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(SCc3ccc(F)cc3Br)nn2c(C)c1C.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HAFOCNNNEPDOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4S/c1-8-9(2)18-14-19-15(20-21(14)10(8)3)22-7-11-4-5-12(17)6-13(11)16/h4-6H,7H2,1-3H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 381.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 55867550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).