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

C14H12BrFN4S — CID 7269495

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3ccc(Br)cc3F)nc2n1
InChIInChI=1S/C14H12BrFN4S/c1-8-5-9(2)20-13(17-8)18-14(19-20)21-7-10-3-4-11(15)6-12(10)16/h3-6H,7H2,1-2H3
InChIKeyGHAOLJKVNUCVSP-UHFFFAOYSA-N
MW367.25 g/mol
LogP3.94
Rot. Bonds3

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

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 7269495) has the molecular formula C14H12BrFN4S and a molecular weight of 367.25 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID7269495
Molecular FormulaC14H12BrFN4S
Molecular Weight367.25 g/mol
Exact Mass366.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3ccc(Br)cc3F)nc2n1
InChIInChI=1S/C14H12BrFN4S/c1-8-5-9(2)20-13(17-8)18-14(19-20)21-7-10-3-4-11(15)6-12(10)16/h3-6H,7H2,1-2H3
InChIKeyGHAOLJKVNUCVSP-UHFFFAOYSA-N
XLogP3.94
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 7269495) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3ccc(Br)cc3F)nc2n1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is GHAOLJKVNUCVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4S/c1-8-5-9(2)20-13(17-8)18-14(19-20)21-7-10-3-4-11(15)6-12(10)16/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 367.25 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 7269495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).