3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine

C14H12BrFN4S — CID 47060503

IUPAC3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc2nnc(SCc3ccc(F)c(Br)c3)n2c(C)n1
InChIInChI=1S/C14H12BrFN4S/c1-8-5-13-18-19-14(20(13)9(2)17-8)21-7-10-3-4-12(16)11(15)6-10/h3-6H,7H2,1-2H3
InChIKeyRRPKTCAADCDKBA-UHFFFAOYSA-N
MW367.25 g/mol
LogP3.94
Rot. Bonds3

About 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine

3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 47060503) has the molecular formula C14H12BrFN4S and a molecular weight of 367.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID47060503
Molecular FormulaC14H12BrFN4S
Molecular Weight367.25 g/mol
Exact Mass366.00
IUPAC Name3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc2nnc(SCc3ccc(F)c(Br)c3)n2c(C)n1
InChIInChI=1S/C14H12BrFN4S/c1-8-5-13-18-19-14(20(13)9(2)17-8)21-7-10-3-4-12(16)11(15)6-10/h3-6H,7H2,1-2H3
InChIKeyRRPKTCAADCDKBA-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 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 47060503) is 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cc2nnc(SCc3ccc(F)c(Br)c3)n2c(C)n1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is RRPKTCAADCDKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4S/c1-8-5-13-18-19-14(20(13)9(2)17-8)21-7-10-3-4-12(16)11(15)6-10/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]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 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 47060503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).