[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate

C14H16BrN3O2 — CID 58276391

IUPAC[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(-c2cccc(Br)c2)nn1
InChIInChI=1S/C14H16BrN3O2/c1-14(2,3)13(19)20-9-18-8-12(16-17-18)10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3
InChIKeyGJVVVKKUJPRYLI-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.25
Rot. Bonds3

About [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58276391) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58276391
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(-c2cccc(Br)c2)nn1
InChIInChI=1S/C14H16BrN3O2/c1-14(2,3)13(19)20-9-18-8-12(16-17-18)10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3
InChIKeyGJVVVKKUJPRYLI-UHFFFAOYSA-N
XLogP3.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 58276391) is [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(-c2cccc(Br)c2)nn1.
What is the InChIKey of [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is GJVVVKKUJPRYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-14(2,3)13(19)20-9-18-8-12(16-17-18)10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3.
What are the key properties of [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 338.21 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58276391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).