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

C13H13Cl2N3OS — CID 2818256

IUPAC3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C(C)Oc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H13Cl2N3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-5-4-9(14)7-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,20)
InChIKeyNWGWAKSYMREPCB-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.57
Rot. Bonds5

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

3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2818256) has the molecular formula C13H13Cl2N3OS and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2818256
Molecular FormulaC13H13Cl2N3OS
Molecular Weight330.24 g/mol
Exact Mass329.02
IUPAC Name3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C(C)Oc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H13Cl2N3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-5-4-9(14)7-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,20)
InChIKeyNWGWAKSYMREPCB-UHFFFAOYSA-N
XLogP4.57
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.57
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-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2818256) is 3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(C(C)Oc2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NWGWAKSYMREPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-5-4-9(14)7-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,20).
What are the key properties of 3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 330.24 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2818256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).