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

C13H17N3O2S — CID 47453863

IUPAC4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1OCCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C13H17N3O2S/c1-10-6-3-4-7-11(10)18-8-5-9-19-13-15-14-12(17)16(13)2/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,17)
InChIKeyIDPIZTUJSXQYDR-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.98
Rot. Bonds6

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

4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 47453863) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID47453863
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1OCCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C13H17N3O2S/c1-10-6-3-4-7-11(10)18-8-5-9-19-13-15-14-12(17)16(13)2/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,17)
InChIKeyIDPIZTUJSXQYDR-UHFFFAOYSA-N
XLogP1.98
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.98
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 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one (CID 47453863) is 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one is Cc1ccccc1OCCCSc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IDPIZTUJSXQYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-6-3-4-7-11(10)18-8-5-9-19-13-15-14-12(17)16(13)2/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,17).
What are the key properties of 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 279.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(2-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47453863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).