4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole

C13H15Cl2N3OS — CID 155461380

IUPAC4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOCCCc1nnc(SC)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3OS/c1-19-7-3-4-12-16-17-13(20-2)18(12)11-6-5-9(14)8-10(11)15/h5-6,8H,3-4,7H2,1-2H3
InChIKeyUQDISJVOMDOFOE-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.88
Rot. Bonds6

About 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole

4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 155461380) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID155461380
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOCCCc1nnc(SC)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3OS/c1-19-7-3-4-12-16-17-13(20-2)18(12)11-6-5-9(14)8-10(11)15/h5-6,8H,3-4,7H2,1-2H3
InChIKeyUQDISJVOMDOFOE-UHFFFAOYSA-N
XLogP3.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole (CID 155461380) is 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole is COCCCc1nnc(SC)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is UQDISJVOMDOFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3OS/c1-19-7-3-4-12-16-17-13(20-2)18(12)11-6-5-9(14)8-10(11)15/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole?
4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 332.26 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 155461380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).