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

C13H14ClN3OS — CID 2818260

IUPAC3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C(C)Oc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H14ClN3OS/c1-3-8-17-12(15-16-13(17)19)9(2)18-11-6-4-10(14)5-7-11/h3-7,9H,1,8H2,2H3,(H,16,19)
InChIKeyXJJBRAXNGPCVIZ-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.92
Rot. Bonds5

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

3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2818260) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2818260
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C(C)Oc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H14ClN3OS/c1-3-8-17-12(15-16-13(17)19)9(2)18-11-6-4-10(14)5-7-11/h3-7,9H,1,8H2,2H3,(H,16,19)
InChIKeyXJJBRAXNGPCVIZ-UHFFFAOYSA-N
XLogP3.92
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.92
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'}

Analyze 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2818260) is 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(C(C)Oc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XJJBRAXNGPCVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-3-8-17-12(15-16-13(17)19)9(2)18-11-6-4-10(14)5-7-11/h3-7,9H,1,8H2,2H3,(H,16,19).
What are the key properties of 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 295.80 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2818260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).