1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C9H12F3N3O3 — CID 114249970

IUPAC1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)C(O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-4(2)5(16)3-15-7(9(10,11)12)6(8(17)18)13-14-15/h4-5,16H,3H2,1-2H3,(H,17,18)
InChIKeyQUTWFPBVNLOXNU-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.01
Rot. Bonds4

About 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 114249970) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID114249970
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)C(O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-4(2)5(16)3-15-7(9(10,11)12)6(8(17)18)13-14-15/h4-5,16H,3H2,1-2H3,(H,17,18)
InChIKeyQUTWFPBVNLOXNU-UHFFFAOYSA-N
XLogP1.01
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82204447
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642891
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725
1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642830
1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642933

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 114249970) is 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C)C(O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is QUTWFPBVNLOXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-4(2)5(16)3-15-7(9(10,11)12)6(8(17)18)13-14-15/h4-5,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 267.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 114249970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).