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

C13H15BrFN3O2S — CID 30350063

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2ccc(F)cc2Br)n[nH]c1=O
InChIInChI=1S/C13H15BrFN3O2S/c1-20-6-2-5-18-12(19)16-17-13(18)21-8-9-3-4-10(15)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H,16,19)
InChIKeyNKPWFODFGHNWEU-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.80
Rot. Bonds7

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

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 30350063) has the molecular formula C13H15BrFN3O2S and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID30350063
Molecular FormulaC13H15BrFN3O2S
Molecular Weight376.25 g/mol
Exact Mass375.01
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2ccc(F)cc2Br)n[nH]c1=O
InChIInChI=1S/C13H15BrFN3O2S/c1-20-6-2-5-18-12(19)16-17-13(18)21-8-9-3-4-10(15)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H,16,19)
InChIKeyNKPWFODFGHNWEU-UHFFFAOYSA-N
XLogP2.80
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (CID 30350063) is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is COCCCn1c(SCc2ccc(F)cc2Br)n[nH]c1=O.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NKPWFODFGHNWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2S/c1-20-6-2-5-18-12(19)16-17-13(18)21-8-9-3-4-10(15)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H,16,19).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 376.25 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 30350063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).