2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid

C6H6F3N3O2 — CID 86711670

IUPAC2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCc1nc(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C6H6F3N3O2/c1-3-10-5(6(7,8)9)11-12(3)2-4(13)14/h2H2,1H3,(H,13,14)
InChIKeyGVUGOUMDMNNHLH-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.69
Rot. Bonds2

About 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid

2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 86711670) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID86711670
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCc1nc(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C6H6F3N3O2/c1-3-10-5(6(7,8)9)11-12(3)2-4(13)14/h2H2,1H3,(H,13,14)
InChIKeyGVUGOUMDMNNHLH-UHFFFAOYSA-N
XLogP0.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid (CID 86711670) is 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid is Cc1nc(C(F)(F)F)nn1CC(=O)O.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is GVUGOUMDMNNHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-3-10-5(6(7,8)9)11-12(3)2-4(13)14/h2H2,1H3,(H,13,14).
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 209.13 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 86711670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).