4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione

C13H9Cl2N3OS — CID 135340338

IUPAC4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C13H9Cl2N3OS/c1-7-5-6-10(19-7)12-16-17-13(20)18(12)11-8(14)3-2-4-9(11)15/h2-6H,1H3,(H,17,20)
InChIKeyDXMZYQAXPYKISZ-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.81
Rot. Bonds2

About 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione

4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135340338) has the molecular formula C13H9Cl2N3OS and a molecular weight of 326.21 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135340338
Molecular FormulaC13H9Cl2N3OS
Molecular Weight326.21 g/mol
Exact Mass324.98
IUPAC Name4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C13H9Cl2N3OS/c1-7-5-6-10(19-7)12-16-17-13(20)18(12)11-8(14)3-2-4-9(11)15/h2-6H,1H3,(H,17,20)
InChIKeyDXMZYQAXPYKISZ-UHFFFAOYSA-N
XLogP4.81
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.81
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-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione (CID 135340338) is 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2-c2c(Cl)cccc2Cl)o1.
What is the InChIKey of 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DXMZYQAXPYKISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3OS/c1-7-5-6-10(19-7)12-16-17-13(20)18(12)11-8(14)3-2-4-9(11)15/h2-6H,1H3,(H,17,20).
What are the key properties of 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione?
4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 326.21 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135340338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).