ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate

C15H25N3O3 — CID 103105219

IUPACethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCC2CCCO2)c1C(C)C
InChIInChI=1S/C15H25N3O3/c1-4-20-15(19)13-14(11(2)3)18(17-16-13)9-5-7-12-8-6-10-21-12/h11-12H,4-10H2,1-3H3
InChIKeyRSSIRBGNXUXROX-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.54
Rot. Bonds7

About ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate

ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105219) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105219
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nameethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCC2CCCO2)c1C(C)C
InChIInChI=1S/C15H25N3O3/c1-4-20-15(19)13-14(11(2)3)18(17-16-13)9-5-7-12-8-6-10-21-12/h11-12H,4-10H2,1-3H3
InChIKeyRSSIRBGNXUXROX-UHFFFAOYSA-N
XLogP2.54
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(oxolan-2-yl)propyl]tetrazole-5-carboxylate
CID 79318250
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642707
methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643841
ethyl 1-(2-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105252
ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 107530787
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105189
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916
ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate
CID 167774944

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate (CID 103105219) is ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CCCC2CCCO2)c1C(C)C.
What is the InChIKey of ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is RSSIRBGNXUXROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-20-15(19)13-14(11(2)3)18(17-16-13)9-5-7-12-8-6-10-21-12/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).