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

C15H12ClN3OS — CID 764370

IUPAC3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)
InChIKeyQWCCPFNBTXBJLC-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.16
Rot. Bonds4

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

3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 764370) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID764370
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)
InChIKeyQWCCPFNBTXBJLC-UHFFFAOYSA-N
XLogP4.16
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.16
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 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 764370) is 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QWCCPFNBTXBJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 317.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).