2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate

C13H23N3O5 — CID 103412140

IUPAC2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
SMILESCOCCOCCCn1nnc(C(=O)OCCOC)c1C
InChIInChI=1S/C13H23N3O5/c1-11-12(13(17)21-10-8-19-3)14-15-16(11)5-4-6-20-9-7-18-2/h4-10H2,1-3H3
InChIKeyIRLPKWPKKGYASB-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.44
Rot. Bonds11

About 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate

2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate (PubChem CID 103412140) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
PubChem CID103412140
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
SMILESCOCCOCCCn1nnc(C(=O)OCCOC)c1C
InChIInChI=1S/C13H23N3O5/c1-11-12(13(17)21-10-8-19-3)14-15-16(11)5-4-6-20-9-7-18-2/h4-10H2,1-3H3
InChIKeyIRLPKWPKKGYASB-UHFFFAOYSA-N
XLogP0.44
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.44
H-Bond Donors ≤ 50
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-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate (CID 103412140) is 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate is COCCOCCCn1nnc(C(=O)OCCOC)c1C.
What is the InChIKey of 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate?
The InChIKey is IRLPKWPKKGYASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-11-12(13(17)21-10-8-19-3)14-15-16(11)5-4-6-20-9-7-18-2/h4-10H2,1-3H3.
What are the key properties of 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate?
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 0.44, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103412140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).