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

C13H19N5O2 — CID 103482182

IUPACethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)(C)C)c1-c1nccn1C
InChIInChI=1S/C13H19N5O2/c1-6-20-12(19)9-10(11-14-7-8-17(11)5)18(16-15-9)13(2,3)4/h7-8H,6H2,1-5H3
InChIKeyIHRHXKGUBPDEHB-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.61
Rot. Bonds3

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

ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate (PubChem CID 103482182) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
PubChem CID103482182
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Nameethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)(C)C)c1-c1nccn1C
InChIInChI=1S/C13H19N5O2/c1-6-20-12(19)9-10(11-14-7-8-17(11)5)18(16-15-9)13(2,3)4/h7-8H,6H2,1-5H3
InChIKeyIHRHXKGUBPDEHB-UHFFFAOYSA-N
XLogP1.61
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
CID 103116687
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
ethyl 1-tert-butylimidazole-2-carboxylate
CID 132990489
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
ethyl 2-(1-methylimidazol-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738081
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116057
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700410

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate (CID 103482182) is ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C(C)(C)C)c1-c1nccn1C.
What is the InChIKey of ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The InChIKey is IHRHXKGUBPDEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-6-20-12(19)9-10(11-14-7-8-17(11)5)18(16-15-9)13(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate has a molecular weight of 277.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 103482182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).