ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate

C13H19N5O3 — CID 103116714

IUPACethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCO)c1-c1nccn1C
InChIInChI=1S/C13H19N5O3/c1-3-21-13(20)10-11(12-14-6-8-17(12)2)18(16-15-10)7-4-5-9-19/h6,8,19H,3-5,7,9H2,1-2H3
InChIKeyISVXZNUWNPTPBN-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.63
Rot. Bonds7

About ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate

ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate (PubChem CID 103116714) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
PubChem CID103116714
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Nameethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCO)c1-c1nccn1C
InChIInChI=1S/C13H19N5O3/c1-3-21-13(20)10-11(12-14-6-8-17(12)2)18(16-15-10)7-4-5-9-19/h6,8,19H,3-5,7,9H2,1-2H3
InChIKeyISVXZNUWNPTPBN-UHFFFAOYSA-N
XLogP0.63
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657
ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103482182
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
CID 103105463
ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
CID 103116687
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate (CID 103116714) is ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCCO)c1-c1nccn1C.
What is the InChIKey of ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The InChIKey is ISVXZNUWNPTPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-3-21-13(20)10-11(12-14-6-8-17(12)2)18(16-15-10)7-4-5-9-19/h6,8,19H,3-5,7,9H2,1-2H3.
What are the key properties of ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 103116714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).