methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

C12H19N3O5 — CID 102643165

IUPACmethyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
SMILESCCC(C)(O)Cn1nnc(C(=O)OC)c1CC(=O)OC
InChIInChI=1S/C12H19N3O5/c1-5-12(2,18)7-15-8(6-9(16)19-3)10(13-14-15)11(17)20-4/h18H,5-7H2,1-4H3
InChIKeyAZKYXPASYIVFKW-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.06
Rot. Bonds6

About methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (PubChem CID 102643165) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
PubChem CID102643165
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Namemethyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
SMILESCCC(C)(O)Cn1nnc(C(=O)OC)c1CC(=O)OC
InChIInChI=1S/C12H19N3O5/c1-5-12(2,18)7-15-8(6-9(16)19-3)10(13-14-15)11(17)20-4/h18H,5-7H2,1-4H3
InChIKeyAZKYXPASYIVFKW-UHFFFAOYSA-N
XLogP-0.06
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (CID 102643165) is methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is CCC(C)(O)Cn1nnc(C(=O)OC)c1CC(=O)OC.
What is the InChIKey of methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The InChIKey is AZKYXPASYIVFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-5-12(2,18)7-15-8(6-9(16)19-3)10(13-14-15)11(17)20-4/h18H,5-7H2,1-4H3.
What are the key properties of methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate has a molecular weight of 285.30 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxy-2-methylbutyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).