2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H15BrFN5S — CID 162653444

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(F)cc2)n2nc(SCc3cccc(Br)c3)nc2n1
InChIInChI=1S/C19H15BrFN5S/c1-12-9-17(23-16-7-5-15(21)6-8-16)26-18(22-12)24-19(25-26)27-11-13-3-2-4-14(20)10-13/h2-10,23H,11H2,1H3
InChIKeyDRXBIMLJCGZBBW-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.37
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162653444) has the molecular formula C19H15BrFN5S and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162653444
Molecular FormulaC19H15BrFN5S
Molecular Weight444.33 g/mol
Exact Mass443.02
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(F)cc2)n2nc(SCc3cccc(Br)c3)nc2n1
InChIInChI=1S/C19H15BrFN5S/c1-12-9-17(23-16-7-5-15(21)6-8-16)26-18(22-12)24-19(25-26)27-11-13-3-2-4-14(20)10-13/h2-10,23H,11H2,1H3
InChIKeyDRXBIMLJCGZBBW-UHFFFAOYSA-N
XLogP5.37
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162653444) is 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3cccc(Br)c3)nc2n1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DRXBIMLJCGZBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5S/c1-12-9-17(23-16-7-5-15(21)6-8-16)26-18(22-12)24-19(25-26)27-11-13-3-2-4-14(20)10-13/h2-10,23H,11H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 444.33 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162653444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).