methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate

C11H19N3O3 — CID 103113453

IUPACmethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CCOCC
InChIInChI=1S/C11H19N3O3/c1-4-6-9-10(11(15)16-3)12-13-14(9)7-8-17-5-2/h4-8H2,1-3H3
InChIKeyPIMBKHADCYWZOT-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.05
Rot. Bonds7

About methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate

methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate (PubChem CID 103113453) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
PubChem CID103113453
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Namemethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CCOCC
InChIInChI=1S/C11H19N3O3/c1-4-6-9-10(11(15)16-3)12-13-14(9)7-8-17-5-2/h4-8H2,1-3H3
InChIKeyPIMBKHADCYWZOT-UHFFFAOYSA-N
XLogP1.05
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-propyltriazole-4-carboxylate
CID 103113456

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate (CID 103113453) is methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1CCOCC.
What is the InChIKey of methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate?
The InChIKey is PIMBKHADCYWZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-4-6-9-10(11(15)16-3)12-13-14(9)7-8-17-5-2/h4-8H2,1-3H3.
What are the key properties of methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate?
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).