1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole

C13H15BrClN3O — CID 2199973

IUPAC1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole
SMILESCc1cc(Cl)cc(Br)c1OCCCCn1cncn1
InChIInChI=1S/C13H15BrClN3O/c1-10-6-11(15)7-12(14)13(10)19-5-3-2-4-18-9-16-8-17-18/h6-9H,2-5H2,1H3
InChIKeyVGMFXCMLXNZUJD-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.86
Rot. Bonds6

About 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole

1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole (PubChem CID 2199973) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole
PubChem CID2199973
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole
SMILESCc1cc(Cl)cc(Br)c1OCCCCn1cncn1
InChIInChI=1S/C13H15BrClN3O/c1-10-6-11(15)7-12(14)13(10)19-5-3-2-4-18-9-16-8-17-18/h6-9H,2-5H2,1H3
InChIKeyVGMFXCMLXNZUJD-UHFFFAOYSA-N
XLogP3.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.86
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-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole (CID 2199973) is 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole is Cc1cc(Cl)cc(Br)c1OCCCCn1cncn1.
What is the InChIKey of 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole?
The InChIKey is VGMFXCMLXNZUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-10-6-11(15)7-12(14)13(10)19-5-3-2-4-18-9-16-8-17-18/h6-9H,2-5H2,1H3.
What are the key properties of 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole?
1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole has a molecular weight of 344.64 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4-chloro-6-methylphenoxy)butyl]-1,2,4-triazole is sourced from PubChem (CID 2199973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).