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

C11H10Cl3N3S — CID 55067001

IUPAC4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole
SMILESClCc1cn(CCSc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H10Cl3N3S/c12-6-9-7-17(16-15-9)3-4-18-11-5-8(13)1-2-10(11)14/h1-2,5,7H,3-4,6H2
InChIKeyUIEUEIOMBIJBDO-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.12
Rot. Bonds5

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

4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole (PubChem CID 55067001) has the molecular formula C11H10Cl3N3S and a molecular weight of 322.65 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole
PubChem CID55067001
Molecular FormulaC11H10Cl3N3S
Molecular Weight322.65 g/mol
Exact Mass320.97
IUPAC Name4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole
SMILESClCc1cn(CCSc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H10Cl3N3S/c12-6-9-7-17(16-15-9)3-4-18-11-5-8(13)1-2-10(11)14/h1-2,5,7H,3-4,6H2
InChIKeyUIEUEIOMBIJBDO-UHFFFAOYSA-N
XLogP4.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.12
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-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole (CID 55067001) is 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole is ClCc1cn(CCSc2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole?
The InChIKey is UIEUEIOMBIJBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3S/c12-6-9-7-17(16-15-9)3-4-18-11-5-8(13)1-2-10(11)14/h1-2,5,7H,3-4,6H2.
What are the key properties of 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole?
4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole has a molecular weight of 322.65 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole is sourced from PubChem (CID 55067001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).