3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C15H19N3OS — CID 3758469

IUPAC3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C(C)Oc2ccc(CC)cc2)n[nH]c1=S
InChIInChI=1S/C15H19N3OS/c1-4-10-18-14(16-17-15(18)20)11(3)19-13-8-6-12(5-2)7-9-13/h4,6-9,11H,1,5,10H2,2-3H3,(H,17,20)
InChIKeySISVWVRKVKLMOC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.83
Rot. Bonds6

About 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 3758469) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID3758469
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C(C)Oc2ccc(CC)cc2)n[nH]c1=S
InChIInChI=1S/C15H19N3OS/c1-4-10-18-14(16-17-15(18)20)11(3)19-13-8-6-12(5-2)7-9-13/h4,6-9,11H,1,5,10H2,2-3H3,(H,17,20)
InChIKeySISVWVRKVKLMOC-UHFFFAOYSA-N
XLogP3.83
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 3758469) is 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(C(C)Oc2ccc(CC)cc2)n[nH]c1=S.
What is the InChIKey of 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SISVWVRKVKLMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-4-10-18-14(16-17-15(18)20)11(3)19-13-8-6-12(5-2)7-9-13/h4,6-9,11H,1,5,10H2,2-3H3,(H,17,20).
What are the key properties of 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3758469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).