3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate

C14H15Cl2N3O2S — CID 155461381

IUPAC3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate
SMILESCSc1nnc(CCCOC(C)=O)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N3O2S/c1-9(20)21-7-3-4-13-17-18-14(22-2)19(13)12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyILZMNBQPPWNJHP-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.79
Rot. Bonds6

About 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate

3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate (PubChem CID 155461381) has the molecular formula C14H15Cl2N3O2S and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate
PubChem CID155461381
Molecular FormulaC14H15Cl2N3O2S
Molecular Weight360.27 g/mol
Exact Mass359.03
IUPAC Name3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate
SMILESCSc1nnc(CCCOC(C)=O)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N3O2S/c1-9(20)21-7-3-4-13-17-18-14(22-2)19(13)12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyILZMNBQPPWNJHP-UHFFFAOYSA-N
XLogP3.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate?
The IUPAC name of 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate (CID 155461381) is 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate.
What is the SMILES notation for 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate?
The canonical SMILES for 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate is CSc1nnc(CCCOC(C)=O)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate?
The InChIKey is ILZMNBQPPWNJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2S/c1-9(20)21-7-3-4-13-17-18-14(22-2)19(13)12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate?
3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate has a molecular weight of 360.27 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate is sourced from PubChem (CID 155461381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).