3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one

C15H20FN3O3S — CID 33330570

IUPAC3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCCCOc2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C15H20FN3O3S/c1-21-9-2-8-19-14(20)17-18-15(19)23-11-3-10-22-13-6-4-12(16)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,17,20)
InChIKeyGDORKOWYNIGULF-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.31
Rot. Bonds10

About 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one

3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 33330570) has the molecular formula C15H20FN3O3S and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID33330570
Molecular FormulaC15H20FN3O3S
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC Name3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCCCOc2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C15H20FN3O3S/c1-21-9-2-8-19-14(20)17-18-15(19)23-11-3-10-22-13-6-4-12(16)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,17,20)
InChIKeyGDORKOWYNIGULF-UHFFFAOYSA-N
XLogP2.31
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (CID 33330570) is 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is COCCCn1c(SCCCOc2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GDORKOWYNIGULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3S/c1-21-9-2-8-19-14(20)17-18-15(19)23-11-3-10-22-13-6-4-12(16)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,17,20).
What are the key properties of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 341.41 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 33330570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).