1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C8H10F3N3O2 — CID 82208536

IUPAC1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-4(2)3-14-6(8(9,10)11)5(7(15)16)12-13-14/h4H,3H2,1-2H3,(H,15,16)
InChIKeyJKTBTDKEXSHJDG-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.65
Rot. Bonds3

About 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82208536) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82208536
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-4(2)3-14-6(8(9,10)11)5(7(15)16)12-13-14/h4H,3H2,1-2H3,(H,15,16)
InChIKeyJKTBTDKEXSHJDG-UHFFFAOYSA-N
XLogP1.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82208536) is 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is JKTBTDKEXSHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-4(2)3-14-6(8(9,10)11)5(7(15)16)12-13-14/h4H,3H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82208536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).