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

C16H14BrN3O — CID 134151948

IUPAC4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole
SMILESC=CCn1cc(COc2ccc3cc(Br)ccc3c2)nn1
InChIInChI=1S/C16H14BrN3O/c1-2-7-20-10-15(18-19-20)11-21-16-6-4-12-8-14(17)5-3-13(12)9-16/h2-6,8-10H,1,7,11H2
InChIKeyQEXDUPARKYCPRJ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.96
Rot. Bonds5

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

4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole (PubChem CID 134151948) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole.

Molecular Properties

Compound Name4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole
PubChem CID134151948
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole
SMILESC=CCn1cc(COc2ccc3cc(Br)ccc3c2)nn1
InChIInChI=1S/C16H14BrN3O/c1-2-7-20-10-15(18-19-20)11-21-16-6-4-12-8-14(17)5-3-13(12)9-16/h2-6,8-10H,1,7,11H2
InChIKeyQEXDUPARKYCPRJ-UHFFFAOYSA-N
XLogP3.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole?
The IUPAC name of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole (CID 134151948) is 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole.
What is the SMILES notation for 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole?
The canonical SMILES for 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole is C=CCn1cc(COc2ccc3cc(Br)ccc3c2)nn1.
What is the InChIKey of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole?
The InChIKey is QEXDUPARKYCPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-2-7-20-10-15(18-19-20)11-21-16-6-4-12-8-14(17)5-3-13(12)9-16/h2-6,8-10H,1,7,11H2.
What are the key properties of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole?
4-[(6-bromonaphthalen-2-yl)oxymethyl]-1-prop-2-enyltriazole has a molecular weight of 344.21 g/mol, XLogP of 3.96, 5 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-prop-2-enyltriazole is sourced from PubChem (CID 134151948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).