1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid

C11H19N3O3 — CID 114496876

IUPAC1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCC(C)(O)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C11H19N3O3/c1-5-11(4,17)6-14-9(7(2)3)8(10(15)16)12-13-14/h7,17H,5-6H2,1-4H3,(H,15,16)
InChIKeyBSEFQKVIYXOBNQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.26
Rot. Bonds5

About 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 114496876) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID114496876
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCC(C)(O)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C11H19N3O3/c1-5-11(4,17)6-14-9(7(2)3)8(10(15)16)12-13-14/h7,17H,5-6H2,1-4H3,(H,15,16)
InChIKeyBSEFQKVIYXOBNQ-UHFFFAOYSA-N
XLogP1.26
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62103502
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105311
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054353
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 107052611
5-ethyl-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylic acid
CID 62060604
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 114496876) is 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid is CCC(C)(O)Cn1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is BSEFQKVIYXOBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-5-11(4,17)6-14-9(7(2)3)8(10(15)16)12-13-14/h7,17H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 114496876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).