ethyl 2-propan-2-yltriazole-4-carboxylate

C8H13N3O2 — CID 58356328

IUPACethyl 2-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)C)n1
InChIInChI=1S/C8H13N3O2/c1-4-13-8(12)7-5-9-11(10-7)6(2)3/h5-6H,4H2,1-3H3
InChIKeyJYTIMJCIHSEHLA-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.04
Rot. Bonds3

About ethyl 2-propan-2-yltriazole-4-carboxylate

ethyl 2-propan-2-yltriazole-4-carboxylate (PubChem CID 58356328) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 2-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-yltriazole-4-carboxylate
PubChem CID58356328
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 2-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)C)n1
InChIInChI=1S/C8H13N3O2/c1-4-13-8(12)7-5-9-11(10-7)6(2)3/h5-6H,4H2,1-3H3
InChIKeyJYTIMJCIHSEHLA-UHFFFAOYSA-N
XLogP1.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 114203723
ethyl 2-(4-methylphenyl)triazole-4-carboxylate
CID 23465197
ethyl 2-(3-methoxypentan-3-yl)triazole-4-carboxylate
CID 141008948
ethyl 2-cyclobutyltriazole-4-carboxylate
CID 129164713
ethyl 1-[(2R)-butan-2-yl]imidazole-4-carboxylate
CID 166520574
ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate
CID 155578659
ethyl 2-[4-(bromomethyl)phenyl]triazole-4-carboxylate
CID 23465186
ethyl 5-propan-2-ylpyrazine-2-carboxylate
CID 59617996
ethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219180
ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate
CID 157031517
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 2-propan-2-yltriazole-4-carboxylate (CID 58356328) is ethyl 2-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 2-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1cnn(C(C)C)n1.
What is the InChIKey of ethyl 2-propan-2-yltriazole-4-carboxylate?
The InChIKey is JYTIMJCIHSEHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-13-8(12)7-5-9-11(10-7)6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-propan-2-yltriazole-4-carboxylate?
ethyl 2-propan-2-yltriazole-4-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 58356328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).