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

C12H13BrFN3OS — CID 7455500

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(Br)cc2F)n[nH]c1=O
InChIInChI=1S/C12H13BrFN3OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(13)6-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,15,18)
InChIKeyTUVGWCBRXGYCEU-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.18
Rot. Bonds5

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

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 7455500) has the molecular formula C12H13BrFN3OS and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID7455500
Molecular FormulaC12H13BrFN3OS
Molecular Weight346.23 g/mol
Exact Mass344.99
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(Br)cc2F)n[nH]c1=O
InChIInChI=1S/C12H13BrFN3OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(13)6-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,15,18)
InChIKeyTUVGWCBRXGYCEU-UHFFFAOYSA-N
XLogP3.18
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 7455500) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccc(Br)cc2F)n[nH]c1=O.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is TUVGWCBRXGYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(13)6-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,15,18).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 346.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 7455500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).