4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole

C12H12Cl3N3S — CID 55071339

IUPAC4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole
SMILESClCCc1cn(CCSc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C12H12Cl3N3S/c13-4-3-10-8-18(17-16-10)5-6-19-12-7-9(14)1-2-11(12)15/h1-2,7-8H,3-6H2
InChIKeyZHMDJGWOIRNDSH-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.16
Rot. Bonds6

About 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole

4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole (PubChem CID 55071339) has the molecular formula C12H12Cl3N3S and a molecular weight of 336.68 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole
PubChem CID55071339
Molecular FormulaC12H12Cl3N3S
Molecular Weight336.68 g/mol
Exact Mass334.98
IUPAC Name4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole
SMILESClCCc1cn(CCSc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C12H12Cl3N3S/c13-4-3-10-8-18(17-16-10)5-6-19-12-7-9(14)1-2-11(12)15/h1-2,7-8H,3-6H2
InChIKeyZHMDJGWOIRNDSH-UHFFFAOYSA-N
XLogP4.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole (CID 55071339) is 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole is ClCCc1cn(CCSc2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole?
The InChIKey is ZHMDJGWOIRNDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3S/c13-4-3-10-8-18(17-16-10)5-6-19-12-7-9(14)1-2-11(12)15/h1-2,7-8H,3-6H2.
What are the key properties of 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole?
4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole has a molecular weight of 336.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole is sourced from PubChem (CID 55071339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).