ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate

C14H23N3O3 — CID 107706601

IUPACethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCCCO)c1C1CC1
InChIInChI=1S/C14H23N3O3/c1-2-20-14(19)12-13(11-7-8-11)17(16-15-12)9-5-3-4-6-10-18/h11,18H,2-10H2,1H3
InChIKeyUGUUSNJXFBDELQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.88
Rot. Bonds9

About ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate

ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate (PubChem CID 107706601) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
PubChem CID107706601
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCCCO)c1C1CC1
InChIInChI=1S/C14H23N3O3/c1-2-20-14(19)12-13(11-7-8-11)17(16-15-12)9-5-3-4-6-10-18/h11,18H,2-10H2,1H3
InChIKeyUGUUSNJXFBDELQ-UHFFFAOYSA-N
XLogP1.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate (CID 107706601) is ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCCCCO)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate?
The InChIKey is UGUUSNJXFBDELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-2-20-14(19)12-13(11-7-8-11)17(16-15-12)9-5-3-4-6-10-18/h11,18H,2-10H2,1H3.
What are the key properties of ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate?
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate is sourced from PubChem (CID 107706601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).