methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate

C11H19N3O3 — CID 102643877

IUPACmethyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(C)CO)c1C(C)C
InChIInChI=1S/C11H19N3O3/c1-7(2)10-9(11(16)17-4)12-13-14(10)5-8(3)6-15/h7-8,15H,5-6H2,1-4H3
InChIKeyAFYPIRBFAMCCRV-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.82
Rot. Bonds5

About methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate

methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102643877) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID102643877
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Namemethyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(C)CO)c1C(C)C
InChIInChI=1S/C11H19N3O3/c1-7(2)10-9(11(16)17-4)12-13-14(10)5-8(3)6-15/h7-8,15H,5-6H2,1-4H3
InChIKeyAFYPIRBFAMCCRV-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916
methyl 1-[2-(dimethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643839
methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644115
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010
1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62103502
methyl 1-[2-(methylcarbamoylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644126
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 106729280
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103112082
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate (CID 102643877) is methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CC(C)CO)c1C(C)C.
What is the InChIKey of methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is AFYPIRBFAMCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-7(2)10-9(11(16)17-4)12-13-14(10)5-8(3)6-15/h7-8,15H,5-6H2,1-4H3.
What are the key properties of methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate?
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102643877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).