3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C16H13Cl2N3S2 — CID 1483478

IUPAC3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSCc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C16H13Cl2N3S2/c17-13-7-4-8-14(18)12(13)9-23-10-15-19-20-16(22)21(15)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,20,22)
InChIKeyZHTQOJVKTLITCV-UHFFFAOYSA-N
MW382.34 g/mol
LogP5.67
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 1483478) has the molecular formula C16H13Cl2N3S2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID1483478
Molecular FormulaC16H13Cl2N3S2
Molecular Weight382.34 g/mol
Exact Mass380.99
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSCc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C16H13Cl2N3S2/c17-13-7-4-8-14(18)12(13)9-23-10-15-19-20-16(22)21(15)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,20,22)
InChIKeyZHTQOJVKTLITCV-UHFFFAOYSA-N
XLogP5.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.67
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-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 1483478) is 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSCc2c(Cl)cccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZHTQOJVKTLITCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3S2/c17-13-7-4-8-14(18)12(13)9-23-10-15-19-20-16(22)21(15)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,20,22).
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 382.34 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1483478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).