3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C13H17N3O3S — CID 8602958

IUPAC3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(OCCCSc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C13H17N3O3S/c1-16-12(17)14-15-13(16)20-9-3-8-19-11-6-4-10(18-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,17)
InChIKeyOQHKSMLGAOEFDR-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.68
Rot. Bonds7

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

3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 8602958) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID8602958
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(OCCCSc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C13H17N3O3S/c1-16-12(17)14-15-13(16)20-9-3-8-19-11-6-4-10(18-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,17)
InChIKeyOQHKSMLGAOEFDR-UHFFFAOYSA-N
XLogP1.68
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.68
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-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 8602958) is 3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is COc1ccc(OCCCSc2n[nH]c(=O)n2C)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OQHKSMLGAOEFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-12(17)14-15-13(16)20-9-3-8-19-11-6-4-10(18-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,17).
What are the key properties of 3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 295.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8602958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).