1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C8H11F3N4O2 — CID 102642678

IUPAC1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCN(C)CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-14(2)3-4-15-6(8(9,10)11)5(7(16)17)12-13-15/h3-4H2,1-2H3,(H,16,17)
InChIKeySJFHYAJVXMHMOQ-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.56
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642678) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642678
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCN(C)CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-14(2)3-4-15-6(8(9,10)11)5(7(16)17)12-13-15/h3-4H2,1-2H3,(H,16,17)
InChIKeySJFHYAJVXMHMOQ-UHFFFAOYSA-N
XLogP0.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642678) is 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CN(C)CCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is SJFHYAJVXMHMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-14(2)3-4-15-6(8(9,10)11)5(7(16)17)12-13-15/h3-4H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 252.20 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).