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

C10H9Cl2N3OS — CID 82357981

IUPAC5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(Oc1ccc(Cl)cc1Cl)c1nc(=S)[nH][nH]1
InChIInChI=1S/C10H9Cl2N3OS/c1-5(9-13-10(17)15-14-9)16-8-3-2-6(11)4-7(8)12/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyQQPOONDRENVEBJ-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.91
Rot. Bonds3

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

5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82357981) has the molecular formula C10H9Cl2N3OS and a molecular weight of 290.18 g/mol. Its IUPAC name is 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82357981
Molecular FormulaC10H9Cl2N3OS
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(Oc1ccc(Cl)cc1Cl)c1nc(=S)[nH][nH]1
InChIInChI=1S/C10H9Cl2N3OS/c1-5(9-13-10(17)15-14-9)16-8-3-2-6(11)4-7(8)12/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyQQPOONDRENVEBJ-UHFFFAOYSA-N
XLogP3.91
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82357981) is 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione is CC(Oc1ccc(Cl)cc1Cl)c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is QQPOONDRENVEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3OS/c1-5(9-13-10(17)15-14-9)16-8-3-2-6(11)4-7(8)12/h2-5H,1H3,(H2,13,14,15,17).
What are the key properties of 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 290.18 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dichlorophenoxy)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82357981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).