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

C11H9Cl2N3OS — CID 66215369

IUPAC1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCSc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H9Cl2N3OS/c12-8-1-2-10(13)11(5-8)18-4-3-16-6-9(7-17)14-15-16/h1-2,5-7H,3-4H2
InChIKeyPVGYBXXOZLEROX-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.19
Rot. Bonds5

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

1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde (PubChem CID 66215369) has the molecular formula C11H9Cl2N3OS and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde
PubChem CID66215369
Molecular FormulaC11H9Cl2N3OS
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCSc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H9Cl2N3OS/c12-8-1-2-10(13)11(5-8)18-4-3-16-6-9(7-17)14-15-16/h1-2,5-7H,3-4H2
InChIKeyPVGYBXXOZLEROX-UHFFFAOYSA-N
XLogP3.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde (CID 66215369) is 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde is O=Cc1cn(CCSc2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde?
The InChIKey is PVGYBXXOZLEROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS/c12-8-1-2-10(13)11(5-8)18-4-3-16-6-9(7-17)14-15-16/h1-2,5-7H,3-4H2.
What are the key properties of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde?
1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde has a molecular weight of 302.19 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66215369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).