methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate

C8H13N3O3 — CID 162717504

IUPACmethyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate
SMILESCOC(=O)CCOC(C)c1cn[nH]n1
InChIInChI=1S/C8H13N3O3/c1-6(7-5-9-11-10-7)14-4-3-8(12)13-2/h5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyFODCYOBOYASOCC-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.45
Rot. Bonds5

About methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate

methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate (PubChem CID 162717504) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate
PubChem CID162717504
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Namemethyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate
SMILESCOC(=O)CCOC(C)c1cn[nH]n1
InChIInChI=1S/C8H13N3O3/c1-6(7-5-9-11-10-7)14-4-3-8(12)13-2/h5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyFODCYOBOYASOCC-UHFFFAOYSA-N
XLogP0.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2H-triazol-4-yl)propanoate
CID 70394798
methyl 3-propan-2-yloxypropanoate
CID 18469515
4-(dimethoxymethyl)-2H-triazole
CID 134836838
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate
CID 82652977
ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate;hydrochloride
CID 86758024
methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate
CID 66275187
methyl 6-(2H-triazole-4-carbonylamino)hexanoate
CID 47336093
4-(1-chloroethyl)-2H-triazole
CID 54289123
2-(2H-triazol-4-yl)decan-3-one
CID 67833342
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
2-(2H-triazol-4-yl)butanamide
CID 90219358
2-(2H-triazol-4-yl)propyl formate
CID 174708411

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate?
The IUPAC name of methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate (CID 162717504) is methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate.
What is the SMILES notation for methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate?
The canonical SMILES for methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate is COC(=O)CCOC(C)c1cn[nH]n1.
What is the InChIKey of methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate?
The InChIKey is FODCYOBOYASOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6(7-5-9-11-10-7)14-4-3-8(12)13-2/h5-6H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate?
methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate has a molecular weight of 199.21 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2H-triazol-4-yl)ethoxy]propanoate is sourced from PubChem (CID 162717504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).