5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid

C9H13F2N3O3 — CID 102644776

IUPAC5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
SMILESCCC(C)(O)Cn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H13F2N3O3/c1-3-9(2,17)4-14-6(7(10)11)5(8(15)16)12-13-14/h7,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyHXLHTYABXJQZJX-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.07
Rot. Bonds5

About 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid (PubChem CID 102644776) has the molecular formula C9H13F2N3O3 and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
PubChem CID102644776
Molecular FormulaC9H13F2N3O3
Molecular Weight249.22 g/mol
Exact Mass249.09
IUPAC Name5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
SMILESCCC(C)(O)Cn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H13F2N3O3/c1-3-9(2,17)4-14-6(7(10)11)5(8(15)16)12-13-14/h7,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyHXLHTYABXJQZJX-UHFFFAOYSA-N
XLogP1.07
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 114496876
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
CID 102644452
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644567
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 102644812
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644775

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid (CID 102644776) is 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid is CCC(C)(O)Cn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The InChIKey is HXLHTYABXJQZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O3/c1-3-9(2,17)4-14-6(7(10)11)5(8(15)16)12-13-14/h7,17H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).