methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate

C11H19N3O3 — CID 103105752

IUPACmethyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CCCCCO
InChIInChI=1S/C11H19N3O3/c1-3-9-10(11(16)17-2)12-13-14(9)7-5-4-6-8-15/h15H,3-8H2,1-2H3
InChIKeyBRQYCQFPJMWCOU-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.79
Rot. Bonds7

About methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate

methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate (PubChem CID 103105752) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
PubChem CID103105752
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Namemethyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CCCCCO
InChIInChI=1S/C11H19N3O3/c1-3-9-10(11(16)17-2)12-13-14(9)7-5-4-6-8-15/h15H,3-8H2,1-2H3
InChIKeyBRQYCQFPJMWCOU-UHFFFAOYSA-N
XLogP0.79
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
CID 103105875
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
CID 103105737
methyl 5-ethyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105920
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
methyl 5-ethyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103105645
methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643796
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643148
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate (CID 103105752) is methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1CCCCCO.
What is the InChIKey of methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate?
The InChIKey is BRQYCQFPJMWCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-3-9-10(11(16)17-2)12-13-14(9)7-5-4-6-8-15/h15H,3-8H2,1-2H3.
What are the key properties of methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate?
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate is sourced from PubChem (CID 103105752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).