ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate

C14H25N3O3 — CID 103106315

IUPACethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCCO)c1C(C)(C)C
InChIInChI=1S/C14H25N3O3/c1-5-20-13(19)11-12(14(2,3)4)17(16-15-11)9-7-6-8-10-18/h18H,5-10H2,1-4H3
InChIKeyNMAXIIDROVYROI-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.91
Rot. Bonds7

About ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate

ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate (PubChem CID 103106315) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
PubChem CID103106315
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCCO)c1C(C)(C)C
InChIInChI=1S/C14H25N3O3/c1-5-20-13(19)11-12(14(2,3)4)17(16-15-11)9-7-6-8-10-18/h18H,5-10H2,1-4H3
InChIKeyNMAXIIDROVYROI-UHFFFAOYSA-N
XLogP1.91
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.91
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

ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103106579
ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
CID 103106268
ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 103106331
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate
CID 103106305
ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103121149
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
CID 103106344

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate (CID 103106315) is ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCCCO)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate?
The InChIKey is NMAXIIDROVYROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-5-20-13(19)11-12(14(2,3)4)17(16-15-11)9-7-6-8-10-18/h18H,5-10H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate?
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate is sourced from PubChem (CID 103106315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).