3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one

C13H17N3O2S — CID 170565281

IUPAC3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(CCSCc1n[nH]c(=O)[nH]1)Oc1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-10(18-11-5-3-2-4-6-11)7-8-19-9-12-14-13(17)16-15-12/h2-6,10H,7-9H2,1H3,(H2,14,15,16,17)
InChIKeyASYIWKJBYPPKAE-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.19
Rot. Bonds7

About 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 170565281) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID170565281
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(CCSCc1n[nH]c(=O)[nH]1)Oc1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-10(18-11-5-3-2-4-6-11)7-8-19-9-12-14-13(17)16-15-12/h2-6,10H,7-9H2,1H3,(H2,14,15,16,17)
InChIKeyASYIWKJBYPPKAE-UHFFFAOYSA-N
XLogP2.19
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 170565281) is 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one is CC(CCSCc1n[nH]c(=O)[nH]1)Oc1ccccc1.
What is the InChIKey of 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ASYIWKJBYPPKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10(18-11-5-3-2-4-6-11)7-8-19-9-12-14-13(17)16-15-12/h2-6,10H,7-9H2,1H3,(H2,14,15,16,17).
What are the key properties of 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 279.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxybutylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 170565281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).