methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate

C12H19N3O3 — CID 118287914

IUPACmethyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCOC(=O)COC1CCCCCc2c1nnn2C
InChIInChI=1S/C12H19N3O3/c1-15-9-6-4-3-5-7-10(12(9)13-14-15)18-8-11(16)17-2/h10H,3-8H2,1-2H3
InChIKeyNQKIIRYLNNFIHX-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.16
Rot. Bonds3

About methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate

methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (PubChem CID 118287914) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
PubChem CID118287914
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCOC(=O)COC1CCCCCc2c1nnn2C
InChIInChI=1S/C12H19N3O3/c1-15-9-6-4-3-5-7-10(12(9)13-14-15)18-8-11(16)17-2/h10H,3-8H2,1-2H3
InChIKeyNQKIIRYLNNFIHX-UHFFFAOYSA-N
XLogP1.16
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The IUPAC name of methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (CID 118287914) is methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is COC(=O)COC1CCCCCc2c1nnn2C.
What is the InChIKey of methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The InChIKey is NQKIIRYLNNFIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15-9-6-4-3-5-7-10(12(9)13-14-15)18-8-11(16)17-2/h10H,3-8H2,1-2H3.
What are the key properties of methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate has a molecular weight of 253.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is sourced from PubChem (CID 118287914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).