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

C10H16BrN3O2 — CID 106463363

IUPACmethyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate
SMILESCCCCC(C(=O)OC)c1c(Br)nnn1C
InChIInChI=1S/C10H16BrN3O2/c1-4-5-6-7(10(15)16-3)8-9(11)12-13-14(8)2/h7H,4-6H2,1-3H3
InChIKeyIPEWOYGZUCCFLC-UHFFFAOYSA-N
MW290.16 g/mol
LogP2.02
Rot. Bonds5

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

methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate (PubChem CID 106463363) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate
PubChem CID106463363
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Namemethyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate
SMILESCCCCC(C(=O)OC)c1c(Br)nnn1C
InChIInChI=1S/C10H16BrN3O2/c1-4-5-6-7(10(15)16-3)8-9(11)12-13-14(8)2/h7H,4-6H2,1-3H3
InChIKeyIPEWOYGZUCCFLC-UHFFFAOYSA-N
XLogP2.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate
CID 106463370
1-(5-bromo-3-methyltriazol-4-yl)pentan-1-amine
CID 106462704
1-(5-bromo-3-methyltriazol-4-yl)hexan-1-ol
CID 106461231
1-(5-bromo-3-methyltriazol-4-yl)decan-1-amine
CID 106465292
(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
CID 130586346
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxypropan-1-ol
CID 106461801
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxypropan-1-amine
CID 106462416
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-methoxyethyl]propan-1-amine
CID 106462218
3-(5-bromo-3-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 106463919
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
CID 106462551
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylpropan-1-amine
CID 106462146
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate
CID 103248619

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate?
The IUPAC name of methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate (CID 106463363) is methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate.
What is the SMILES notation for methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate?
The canonical SMILES for methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate is CCCCC(C(=O)OC)c1c(Br)nnn1C.
What is the InChIKey of methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate?
The InChIKey is IPEWOYGZUCCFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-4-5-6-7(10(15)16-3)8-9(11)12-13-14(8)2/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate?
methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate has a molecular weight of 290.16 g/mol, XLogP of 2.02, 5 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)hexanoate is sourced from PubChem (CID 106463363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).