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

C6H6F3N3O2 — CID 83884233

IUPAC2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCn1nc(C(F)(F)F)nc1CC(=O)O
InChIInChI=1S/C6H6F3N3O2/c1-12-3(2-4(13)14)10-5(11-12)6(7,8)9/h2H2,1H3,(H,13,14)
InChIKeyXLZGVGGDCHFNHQ-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.46
Rot. Bonds2

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

2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 83884233) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID83884233
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCn1nc(C(F)(F)F)nc1CC(=O)O
InChIInChI=1S/C6H6F3N3O2/c1-12-3(2-4(13)14)10-5(11-12)6(7,8)9/h2H2,1H3,(H,13,14)
InChIKeyXLZGVGGDCHFNHQ-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
CID 1096336
3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid
CID 648443
2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720532
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720548
3-(1,1-Dimethylethyl)-1-methyl-1H-1,2,4-triazole-5-acetic acid
CID 62722148
sodium 2-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)acetate
CID 155973633
(S)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butyric acid
CID 1096341
2-(4-methyl-4H-1,2,4-triazol-3-yl)acetic acid
CID 54443549
2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62695099
3-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
CID 84035515
2-(5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl)acetic acid
CID 86711670

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid (CID 83884233) is 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid is Cn1nc(C(F)(F)F)nc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is XLZGVGGDCHFNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-12-3(2-4(13)14)10-5(11-12)6(7,8)9/h2H2,1H3,(H,13,14).
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid?
2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 209.13 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 83884233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).