4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

C16H14ClN3OS — CID 845209

IUPAC4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2cccc(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C16H14ClN3OS/c17-13-7-4-8-14(9-13)21-11-15-18-19-16(22)20(15)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,22)
InChIKeyDPKZCBUDIJBTND-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.22
Rot. Bonds5

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

4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 845209) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID845209
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2cccc(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C16H14ClN3OS/c17-13-7-4-8-14(9-13)21-11-15-18-19-16(22)20(15)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,22)
InChIKeyDPKZCBUDIJBTND-UHFFFAOYSA-N
XLogP4.22
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.22
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-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 845209) is 4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2cccc(Cl)c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DPKZCBUDIJBTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-13-7-4-8-14(9-13)21-11-15-18-19-16(22)20(15)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,22).
What are the key properties of 4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 331.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 845209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).