ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate

C13H18BrN3O2 — CID 166903335

IUPACethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate
SMILESCCOC(=O)C(c1nc(Br)n[nH]1)C(C1CC1)C1CC1
InChIInChI=1S/C13H18BrN3O2/c1-2-19-12(18)10(11-15-13(14)17-16-11)9(7-3-4-7)8-5-6-8/h7-10H,2-6H2,1H3,(H,15,16,17)
InChIKeySQRZAIYCCZCSOJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.65
Rot. Bonds6

About ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate

ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate (PubChem CID 166903335) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate
PubChem CID166903335
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nameethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate
SMILESCCOC(=O)C(c1nc(Br)n[nH]1)C(C1CC1)C1CC1
InChIInChI=1S/C13H18BrN3O2/c1-2-19-12(18)10(11-15-13(14)17-16-11)9(7-3-4-7)8-5-6-8/h7-10H,2-6H2,1H3,(H,15,16,17)
InChIKeySQRZAIYCCZCSOJ-UHFFFAOYSA-N
XLogP2.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate?
The IUPAC name of ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate (CID 166903335) is ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate.
What is the SMILES notation for ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate?
The canonical SMILES for ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate is CCOC(=O)C(c1nc(Br)n[nH]1)C(C1CC1)C1CC1.
What is the InChIKey of ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate?
The InChIKey is SQRZAIYCCZCSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-2-19-12(18)10(11-15-13(14)17-16-11)9(7-3-4-7)8-5-6-8/h7-10H,2-6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate?
ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate has a molecular weight of 328.21 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-1H-1,2,4-triazol-5-yl)-3,3-dicyclopropylpropanoate is sourced from PubChem (CID 166903335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).