3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one

C13H15BrFN3OS — CID 16601527

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2ccc(F)cc2Br)n[nH]c1=O
InChIInChI=1S/C13H15BrFN3OS/c1-2-3-6-18-12(19)16-17-13(18)20-8-9-4-5-10(15)7-11(9)14/h4-5,7H,2-3,6,8H2,1H3,(H,16,19)
InChIKeyGKXJFMXBMHAOQV-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.57
Rot. Bonds6

About 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 16601527) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID16601527
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2ccc(F)cc2Br)n[nH]c1=O
InChIInChI=1S/C13H15BrFN3OS/c1-2-3-6-18-12(19)16-17-13(18)20-8-9-4-5-10(15)7-11(9)14/h4-5,7H,2-3,6,8H2,1H3,(H,16,19)
InChIKeyGKXJFMXBMHAOQV-UHFFFAOYSA-N
XLogP3.57
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one (CID 16601527) is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c(SCc2ccc(F)cc2Br)n[nH]c1=O.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is GKXJFMXBMHAOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c1-2-3-6-18-12(19)16-17-13(18)20-8-9-4-5-10(15)7-11(9)14/h4-5,7H,2-3,6,8H2,1H3,(H,16,19).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one?
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 360.25 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 16601527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).