methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate

C13H23N3O4 — CID 102646087

IUPACmethyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCCCCOCCn1nnc(C(=O)OC)c1CCOC
InChIInChI=1S/C13H23N3O4/c1-4-5-8-20-10-7-16-11(6-9-18-2)12(14-15-16)13(17)19-3/h4-10H2,1-3H3
InChIKeyCDBRUNSRBWKDNS-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.07
Rot. Bonds10

About methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate

methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate (PubChem CID 102646087) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
PubChem CID102646087
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Namemethyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCCCCOCCn1nnc(C(=O)OC)c1CCOC
InChIInChI=1S/C13H23N3O4/c1-4-5-8-20-10-7-16-11(6-9-18-2)12(14-15-16)13(17)19-3/h4-10H2,1-3H3
InChIKeyCDBRUNSRBWKDNS-UHFFFAOYSA-N
XLogP1.07
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838
methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
CID 106729295
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646195
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
CID 102646194
methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646292
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate
CID 82202984
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
methyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646255

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate (CID 102646087) is methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate is CCCCOCCn1nnc(C(=O)OC)c1CCOC.
What is the InChIKey of methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate?
The InChIKey is CDBRUNSRBWKDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-4-5-8-20-10-7-16-11(6-9-18-2)12(14-15-16)13(17)19-3/h4-10H2,1-3H3.
What are the key properties of methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate?
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 102646087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).