ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate

C13H17N5O3 — CID 103116687

IUPACethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCOC2)c1-c1nccn1C
InChIInChI=1S/C13H17N5O3/c1-3-21-13(19)10-11(12-14-5-6-17(12)2)18(16-15-10)9-4-7-20-8-9/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyDFBXFRKHFITTNY-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.82
Rot. Bonds4

About ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate

ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate (PubChem CID 103116687) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
PubChem CID103116687
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Nameethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCOC2)c1-c1nccn1C
InChIInChI=1S/C13H17N5O3/c1-3-21-13(19)10-11(12-14-5-6-17(12)2)18(16-15-10)9-4-7-20-8-9/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyDFBXFRKHFITTNY-UHFFFAOYSA-N
XLogP0.82
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
CID 107137401
ethyl 5-amino-1-(oxolan-3-yl)pyrazole-3-carboxylate
CID 112707165
ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
CID 103111751
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116057
ethyl 5-amino-2-ethyl-1-(oxolan-3-yl)imidazole-4-carboxylate
CID 80715218
2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate
CID 103113301
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102642654
ethyl 5-methyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105071

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate (CID 103116687) is ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCOC2)c1-c1nccn1C.
What is the InChIKey of ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate?
The InChIKey is DFBXFRKHFITTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-3-21-13(19)10-11(12-14-5-6-17(12)2)18(16-15-10)9-4-7-20-8-9/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate?
ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 103116687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).