4-(bromomethyl)-1-(3-ethoxyphenyl)triazole

C11H12BrN3O — CID 62399472

IUPAC4-(bromomethyl)-1-(3-ethoxyphenyl)triazole
SMILESCCOc1cccc(-n2cc(CBr)nn2)c1
InChIInChI=1S/C11H12BrN3O/c1-2-16-11-5-3-4-10(6-11)15-8-9(7-12)13-14-15/h3-6,8H,2,7H2,1H3
InChIKeyCSFUYCQNQLKZCT-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.56
Rot. Bonds4

About 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole

4-(bromomethyl)-1-(3-ethoxyphenyl)triazole (PubChem CID 62399472) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-ethoxyphenyl)triazole
PubChem CID62399472
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-(bromomethyl)-1-(3-ethoxyphenyl)triazole
SMILESCCOc1cccc(-n2cc(CBr)nn2)c1
InChIInChI=1S/C11H12BrN3O/c1-2-16-11-5-3-4-10(6-11)15-8-9(7-12)13-14-15/h3-6,8H,2,7H2,1H3
InChIKeyCSFUYCQNQLKZCT-UHFFFAOYSA-N
XLogP2.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole (CID 62399472) is 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole is CCOc1cccc(-n2cc(CBr)nn2)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole?
The InChIKey is CSFUYCQNQLKZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-2-16-11-5-3-4-10(6-11)15-8-9(7-12)13-14-15/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole?
4-(bromomethyl)-1-(3-ethoxyphenyl)triazole has a molecular weight of 282.14 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-ethoxyphenyl)triazole is sourced from PubChem (CID 62399472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).