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

C13H15Cl2N3OS — CID 3163487

IUPAC3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H15Cl2N3OS/c1-2-18-12(16-17-13(18)20)4-3-7-19-11-6-5-9(14)8-10(11)15/h5-6,8H,2-4,7H2,1H3,(H,17,20)
InChIKeyXFWYRFLHGBMWKQ-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.28
Rot. Bonds6

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

3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 3163487) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID3163487
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H15Cl2N3OS/c1-2-18-12(16-17-13(18)20)4-3-7-19-11-6-5-9(14)8-10(11)15/h5-6,8H,2-4,7H2,1H3,(H,17,20)
InChIKeyXFWYRFLHGBMWKQ-UHFFFAOYSA-N
XLogP4.28
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 3163487) is 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XFWYRFLHGBMWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3OS/c1-2-18-12(16-17-13(18)20)4-3-7-19-11-6-5-9(14)8-10(11)15/h5-6,8H,2-4,7H2,1H3,(H,17,20).
What are the key properties of 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 332.26 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3163487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).