3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

C18H19N3O2S2 — CID 175500531

IUPAC3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(Oc1ccc(Sc2ccccc2)cc1)SCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C18H19N3O2S2/c1-2-17(24-12-16-19-18(22)21-20-16)23-13-8-10-15(11-9-13)25-14-6-4-3-5-7-14/h3-11,17H,2,12H2,1H3,(H2,19,20,21,22)
InChIKeyGYUOTCIDZFODFR-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.30
Rot. Bonds8

About 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175500531) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175500531
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(Oc1ccc(Sc2ccccc2)cc1)SCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C18H19N3O2S2/c1-2-17(24-12-16-19-18(22)21-20-16)23-13-8-10-15(11-9-13)25-14-6-4-3-5-7-14/h3-11,17H,2,12H2,1H3,(H2,19,20,21,22)
InChIKeyGYUOTCIDZFODFR-UHFFFAOYSA-N
XLogP4.30
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175500531) is 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is CCC(Oc1ccc(Sc2ccccc2)cc1)SCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is GYUOTCIDZFODFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-2-17(24-12-16-19-18(22)21-20-16)23-13-8-10-15(11-9-13)25-14-6-4-3-5-7-14/h3-11,17H,2,12H2,1H3,(H2,19,20,21,22).
What are the key properties of 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 373.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-phenylsulfanylphenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175500531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).