ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate

C14H25N3O3 — CID 103105311

IUPACethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)(CC)CC)c1C(C)C
InChIInChI=1S/C14H25N3O3/c1-6-14(19,7-2)9-17-12(10(4)5)11(15-16-17)13(18)20-8-3/h10,19H,6-9H2,1-5H3
InChIKeyOZQZQFXBYYVVEZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.13
Rot. Bonds7

About ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate

ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105311) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105311
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)(CC)CC)c1C(C)C
InChIInChI=1S/C14H25N3O3/c1-6-14(19,7-2)9-17-12(10(4)5)11(15-16-17)13(18)20-8-3/h10,19H,6-9H2,1-5H3
InChIKeyOZQZQFXBYYVVEZ-UHFFFAOYSA-N
XLogP2.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359
ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate
CID 103106962
1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 114496876
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 107530787
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105189
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
CID 102644879

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate (CID 103105311) is ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CC(O)(CC)CC)c1C(C)C.
What is the InChIKey of ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is OZQZQFXBYYVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-6-14(19,7-2)9-17-12(10(4)5)11(15-16-17)13(18)20-8-3/h10,19H,6-9H2,1-5H3.
What are the key properties of ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).