5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid

C7H8F3N3O2 — CID 64565122

IUPAC5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCC(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-4-5(6(14)15)11-12-13(4)3-2-7(8,9)10/h2-3H2,1H3,(H,14,15)
InChIKeyGWCNCILFOGKDGK-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.24
Rot. Bonds3

About 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid

5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid (PubChem CID 64565122) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
PubChem CID64565122
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCC(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-4-5(6(14)15)11-12-13(4)3-2-7(8,9)10/h2-3H2,1H3,(H,14,15)
InChIKeyGWCNCILFOGKDGK-UHFFFAOYSA-N
XLogP1.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid (CID 64565122) is 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CCC(F)(F)F.
What is the InChIKey of 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The InChIKey is GWCNCILFOGKDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-4-5(6(14)15)11-12-13(4)3-2-7(8,9)10/h2-3H2,1H3,(H,14,15).
What are the key properties of 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid has a molecular weight of 223.15 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 64565122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).