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

C17H15Cl2N3OS — CID 17376790

IUPAC4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1ccc(Cl)c(Cl)c1)c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H15Cl2N3OS/c1-11(23-13-7-8-14(18)15(19)9-13)16-20-21-17(24)22(16)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyADNFLIIWVYGYCB-UHFFFAOYSA-N
MW380.30 g/mol
LogP5.44
Rot. Bonds5

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

4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17376790) has the molecular formula C17H15Cl2N3OS and a molecular weight of 380.30 g/mol. Its IUPAC name is 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17376790
Molecular FormulaC17H15Cl2N3OS
Molecular Weight380.30 g/mol
Exact Mass379.03
IUPAC Name4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1ccc(Cl)c(Cl)c1)c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H15Cl2N3OS/c1-11(23-13-7-8-14(18)15(19)9-13)16-20-21-17(24)22(16)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyADNFLIIWVYGYCB-UHFFFAOYSA-N
XLogP5.44
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.30
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 17376790) is 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione is CC(Oc1ccc(Cl)c(Cl)c1)c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ADNFLIIWVYGYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3OS/c1-11(23-13-7-8-14(18)15(19)9-13)16-20-21-17(24)22(16)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,24).
What are the key properties of 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 380.30 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17376790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).