methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate

C8H12BrN3O2 — CID 106463370

IUPACmethyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate
SMILESCCC(C(=O)OC)c1c(Br)nnn1C
InChIInChI=1S/C8H12BrN3O2/c1-4-5(8(13)14-3)6-7(9)10-11-12(6)2/h5H,4H2,1-3H3
InChIKeyIQVBVHBVCNDZIC-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.24
Rot. Bonds3

About methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate

methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate (PubChem CID 106463370) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate
PubChem CID106463370
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Namemethyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate
SMILESCCC(C(=O)OC)c1c(Br)nnn1C
InChIInChI=1S/C8H12BrN3O2/c1-4-5(8(13)14-3)6-7(9)10-11-12(6)2/h5H,4H2,1-3H3
InChIKeyIQVBVHBVCNDZIC-UHFFFAOYSA-N
XLogP1.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate
CID 106463363
3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid
CID 84803687
(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
CID 130586346
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylpropan-1-amine
CID 106462146
4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one
CID 106463463
1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol
CID 106462013
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
CID 106462551
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxypropan-1-ol
CID 106461801
1-(5-bromo-3-methyltriazol-4-yl)ethylhydrazine
CID 106465831
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-methoxyethyl]propan-1-amine
CID 106462218
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxy-3-methylbutan-1-ol
CID 106465546
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxypropan-1-amine
CID 106462416

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate?
The IUPAC name of methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate (CID 106463370) is methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate.
What is the SMILES notation for methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate?
The canonical SMILES for methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate is CCC(C(=O)OC)c1c(Br)nnn1C.
What is the InChIKey of methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate?
The InChIKey is IQVBVHBVCNDZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-4-5(8(13)14-3)6-7(9)10-11-12(6)2/h5H,4H2,1-3H3.
What are the key properties of methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate?
methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate has a molecular weight of 262.11 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate is sourced from PubChem (CID 106463370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).