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

C11H19N3O3 — CID 102644049

IUPACmethyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCC(O)Cn1nnc(C(=O)OC)c1C(C)C
InChIInChI=1S/C11H19N3O3/c1-5-8(15)6-14-10(7(2)3)9(12-13-14)11(16)17-4/h7-8,15H,5-6H2,1-4H3
InChIKeyUHTQKQKBFMYBKQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.96
Rot. Bonds5

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

methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102644049) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID102644049
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Namemethyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCC(O)Cn1nnc(C(=O)OC)c1C(C)C
InChIInChI=1S/C11H19N3O3/c1-5-8(15)6-14-10(7(2)3)9(12-13-14)11(16)17-4/h7-8,15H,5-6H2,1-4H3
InChIKeyUHTQKQKBFMYBKQ-UHFFFAOYSA-N
XLogP0.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate (CID 102644049) is methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate is CCC(O)Cn1nnc(C(=O)OC)c1C(C)C.
What is the InChIKey of methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is UHTQKQKBFMYBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-5-8(15)6-14-10(7(2)3)9(12-13-14)11(16)17-4/h7-8,15H,5-6H2,1-4H3.
What are the key properties of methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate?
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102644049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).