1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole

C12H12Cl3N3O — CID 2948868

IUPAC1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole
SMILESClc1cc(Cl)c(OCCCCn2cncn2)c(Cl)c1
InChIInChI=1S/C12H12Cl3N3O/c13-9-5-10(14)12(11(15)6-9)19-4-2-1-3-18-8-16-7-17-18/h5-8H,1-4H2
InChIKeyRJWSOLNGEPKNME-UHFFFAOYSA-N
MW320.61 g/mol
LogP4.10
Rot. Bonds6

About 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole

1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole (PubChem CID 2948868) has the molecular formula C12H12Cl3N3O and a molecular weight of 320.61 g/mol. Its IUPAC name is 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole
PubChem CID2948868
Molecular FormulaC12H12Cl3N3O
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole
SMILESClc1cc(Cl)c(OCCCCn2cncn2)c(Cl)c1
InChIInChI=1S/C12H12Cl3N3O/c13-9-5-10(14)12(11(15)6-9)19-4-2-1-3-18-8-16-7-17-18/h5-8H,1-4H2
InChIKeyRJWSOLNGEPKNME-UHFFFAOYSA-N
XLogP4.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole (CID 2948868) is 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole is Clc1cc(Cl)c(OCCCCn2cncn2)c(Cl)c1.
What is the InChIKey of 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole?
The InChIKey is RJWSOLNGEPKNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3O/c13-9-5-10(14)12(11(15)6-9)19-4-2-1-3-18-8-16-7-17-18/h5-8H,1-4H2.
What are the key properties of 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole?
1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole has a molecular weight of 320.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4,6-trichlorophenoxy)butyl]-1,2,4-triazole is sourced from PubChem (CID 2948868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).