ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate

C14H23N3O4 — CID 103107226

IUPACethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)COC(C)C)c1C1CC1
InChIInChI=1S/C14H23N3O4/c1-4-20-14(19)12-13(10-5-6-10)17(16-15-12)7-11(18)8-21-9(2)3/h9-11,18H,4-8H2,1-3H3
InChIKeyJZSSFOVMEMHNBZ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.12
Rot. Bonds8

About ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate

ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate (PubChem CID 103107226) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
PubChem CID103107226
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Nameethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)COC(C)C)c1C1CC1
InChIInChI=1S/C14H23N3O4/c1-4-20-14(19)12-13(10-5-6-10)17(16-15-12)7-11(18)8-21-9(2)3/h9-11,18H,4-8H2,1-3H3
InChIKeyJZSSFOVMEMHNBZ-UHFFFAOYSA-N
XLogP1.12
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103109469
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175
ethyl 5-cyclopropyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103106803
ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate
CID 103106903
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966
ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate
CID 103106962
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate
CID 107886164
ethyl 5-cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
CID 103106808
ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate
CID 103106805
ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate
CID 103106697

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate (CID 103107226) is ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(O)COC(C)C)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate?
The InChIKey is JZSSFOVMEMHNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-4-20-14(19)12-13(10-5-6-10)17(16-15-12)7-11(18)8-21-9(2)3/h9-11,18H,4-8H2,1-3H3.
What are the key properties of ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate?
ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate is sourced from PubChem (CID 103107226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).