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

C12H15N3O2S — CID 170565334

IUPAC3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCCCOc2ccccc2)[nH]1
InChIInChI=1S/C12H15N3O2S/c16-12-13-11(14-15-12)9-18-8-4-7-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,14,15,16)
InChIKeyIKFLPNYVIRMYAV-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.80
Rot. Bonds7

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

3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 170565334) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID170565334
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCCCOc2ccccc2)[nH]1
InChIInChI=1S/C12H15N3O2S/c16-12-13-11(14-15-12)9-18-8-4-7-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,14,15,16)
InChIKeyIKFLPNYVIRMYAV-UHFFFAOYSA-N
XLogP1.80
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.80
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-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 170565334) is 3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCCCOc2ccccc2)[nH]1.
What is the InChIKey of 3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is IKFLPNYVIRMYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c16-12-13-11(14-15-12)9-18-8-4-7-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,14,15,16).
What are the key properties of 3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 265.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 170565334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).