4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole

C18H20BrN3O — CID 134147627

IUPAC4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole
SMILESCCCCCn1cc(COc2ccc3cc(Br)ccc3c2)nn1
InChIInChI=1S/C18H20BrN3O/c1-2-3-4-9-22-12-17(20-21-22)13-23-18-8-6-14-10-16(19)7-5-15(14)11-18/h5-8,10-12H,2-4,9,13H2,1H3
InChIKeyWAXDOGPEVOSYPP-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.96
Rot. Bonds7

About 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole

4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole (PubChem CID 134147627) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole.

Molecular Properties

Compound Name4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole
PubChem CID134147627
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole
SMILESCCCCCn1cc(COc2ccc3cc(Br)ccc3c2)nn1
InChIInChI=1S/C18H20BrN3O/c1-2-3-4-9-22-12-17(20-21-22)13-23-18-8-6-14-10-16(19)7-5-15(14)11-18/h5-8,10-12H,2-4,9,13H2,1H3
InChIKeyWAXDOGPEVOSYPP-UHFFFAOYSA-N
XLogP4.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.96
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 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole?
The IUPAC name of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole (CID 134147627) is 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole.
What is the SMILES notation for 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole?
The canonical SMILES for 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole is CCCCCn1cc(COc2ccc3cc(Br)ccc3c2)nn1.
What is the InChIKey of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole?
The InChIKey is WAXDOGPEVOSYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O/c1-2-3-4-9-22-12-17(20-21-22)13-23-18-8-6-14-10-16(19)7-5-15(14)11-18/h5-8,10-12H,2-4,9,13H2,1H3.
What are the key properties of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole?
4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole has a molecular weight of 374.28 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-pentyltriazole is sourced from PubChem (CID 134147627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).