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

C14H15BrFN3O2 — CID 58276605

IUPAC[3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C14H15BrFN3O2/c1-14(2,3)13(20)21-8-19-7-17-12(18-19)9-4-5-10(15)11(16)6-9/h4-7H,8H2,1-3H3
InChIKeyFVALMAYOPDLCMJ-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.39
Rot. Bonds3

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

[3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58276605) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58276605
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name[3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C14H15BrFN3O2/c1-14(2,3)13(20)21-8-19-7-17-12(18-19)9-4-5-10(15)11(16)6-9/h4-7H,8H2,1-3H3
InChIKeyFVALMAYOPDLCMJ-UHFFFAOYSA-N
XLogP3.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 58276605) is [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cnc(-c2ccc(Br)c(F)c2)n1.
What is the InChIKey of [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FVALMAYOPDLCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c1-14(2,3)13(20)21-8-19-7-17-12(18-19)9-4-5-10(15)11(16)6-9/h4-7H,8H2,1-3H3.
What are the key properties of [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
[3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 356.20 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58276605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).