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

C20H16BrN3O — CID 134141639

IUPAC1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole
SMILESBrc1ccc2cc(OCc3cn(Cc4ccccc4)nn3)ccc2c1
InChIInChI=1S/C20H16BrN3O/c21-18-8-6-17-11-20(9-7-16(17)10-18)25-14-19-13-24(23-22-19)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2
InChIKeyJWCKAVFHHHNGMW-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.82
Rot. Bonds5

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

1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole (PubChem CID 134141639) has the molecular formula C20H16BrN3O and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole
PubChem CID134141639
Molecular FormulaC20H16BrN3O
Molecular Weight394.27 g/mol
Exact Mass393.05
IUPAC Name1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole
SMILESBrc1ccc2cc(OCc3cn(Cc4ccccc4)nn3)ccc2c1
InChIInChI=1S/C20H16BrN3O/c21-18-8-6-17-11-20(9-7-16(17)10-18)25-14-19-13-24(23-22-19)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2
InChIKeyJWCKAVFHHHNGMW-UHFFFAOYSA-N
XLogP4.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole?
The IUPAC name of 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole (CID 134141639) is 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole.
What is the SMILES notation for 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole?
The canonical SMILES for 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole is Brc1ccc2cc(OCc3cn(Cc4ccccc4)nn3)ccc2c1.
What is the InChIKey of 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole?
The InChIKey is JWCKAVFHHHNGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O/c21-18-8-6-17-11-20(9-7-16(17)10-18)25-14-19-13-24(23-22-19)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2.
What are the key properties of 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole?
1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole has a molecular weight of 394.27 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(6-bromonaphthalen-2-yl)oxymethyl]triazole is sourced from PubChem (CID 134141639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).