1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole

C13H9BrClN3 — CID 107450953

IUPAC1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole
SMILESClCc1cnnn1-c1ccc(Br)c2ccccc12
InChIInChI=1S/C13H9BrClN3/c14-12-5-6-13(11-4-2-1-3-10(11)12)18-9(7-15)8-16-17-18/h1-6,8H,7H2
InChIKeyIRRSCJYWSKYHAD-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.92
Rot. Bonds2

About 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole

1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole (PubChem CID 107450953) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole
PubChem CID107450953
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole
SMILESClCc1cnnn1-c1ccc(Br)c2ccccc12
InChIInChI=1S/C13H9BrClN3/c14-12-5-6-13(11-4-2-1-3-10(11)12)18-9(7-15)8-16-17-18/h1-6,8H,7H2
InChIKeyIRRSCJYWSKYHAD-UHFFFAOYSA-N
XLogP3.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole?
The IUPAC name of 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole (CID 107450953) is 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole.
What is the SMILES notation for 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole?
The canonical SMILES for 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole is ClCc1cnnn1-c1ccc(Br)c2ccccc12.
What is the InChIKey of 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole?
The InChIKey is IRRSCJYWSKYHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c14-12-5-6-13(11-4-2-1-3-10(11)12)18-9(7-15)8-16-17-18/h1-6,8H,7H2.
What are the key properties of 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole?
1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole has a molecular weight of 322.59 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromonaphthalen-1-yl)-5-(chloromethyl)triazole is sourced from PubChem (CID 107450953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).