4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H13Cl2N3O2S — CID 5300374

IUPAC4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl2N3O2S/c1-22-11-5-9(6-12(8-11)23-2)15-19-20-16(24)21(15)14-4-3-10(17)7-13(14)18/h3-8H,1-2H3,(H,20,24)
InChIKeyODFFHNLLXILFFC-UHFFFAOYSA-N
MW382.27 g/mol
LogP4.92
Rot. Bonds4

About 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5300374) has the molecular formula C16H13Cl2N3O2S and a molecular weight of 382.27 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5300374
Molecular FormulaC16H13Cl2N3O2S
Molecular Weight382.27 g/mol
Exact Mass381.01
IUPAC Name4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl2N3O2S/c1-22-11-5-9(6-12(8-11)23-2)15-19-20-16(24)21(15)14-4-3-10(17)7-13(14)18/h3-8H,1-2H3,(H,20,24)
InChIKeyODFFHNLLXILFFC-UHFFFAOYSA-N
XLogP4.92
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 5300374) is 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ODFFHNLLXILFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2S/c1-22-11-5-9(6-12(8-11)23-2)15-19-20-16(24)21(15)14-4-3-10(17)7-13(14)18/h3-8H,1-2H3,(H,20,24).
What are the key properties of 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 382.27 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5300374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).