2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate

C13H23N3O5 — CID 103112175

IUPAC2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(CC(O)COC(C)C)c1C
InChIInChI=1S/C13H23N3O5/c1-9(2)21-8-11(17)7-16-10(3)12(14-15-16)13(18)20-6-5-19-4/h9,11,17H,5-8H2,1-4H3
InChIKeyACLZPDOVZGHUNV-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.18
Rot. Bonds9

About 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate

2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate (PubChem CID 103112175) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
PubChem CID103112175
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(CC(O)COC(C)C)c1C
InChIInChI=1S/C13H23N3O5/c1-9(2)21-8-11(17)7-16-10(3)12(14-15-16)13(18)20-6-5-19-4/h9,11,17H,5-8H2,1-4H3
InChIKeyACLZPDOVZGHUNV-UHFFFAOYSA-N
XLogP0.18
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate (CID 103112175) is 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate is COCCOC(=O)c1nnn(CC(O)COC(C)C)c1C.
What is the InChIKey of 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate?
The InChIKey is ACLZPDOVZGHUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-9(2)21-8-11(17)7-16-10(3)12(14-15-16)13(18)20-6-5-19-4/h9,11,17H,5-8H2,1-4H3.
What are the key properties of 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate?
2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 0.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103112175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).