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

C7H8F3N3O2 — CID 86711687

IUPAC2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
SMILESCc1nc(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C7H8F3N3O2/c1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10/h3H,1-2H3,(H,14,15)
InChIKeyPEAVIBGFYCAFDS-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.25
Rot. Bonds2

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

2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 86711687) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
PubChem CID86711687
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
SMILESCc1nc(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C7H8F3N3O2/c1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10/h3H,1-2H3,(H,14,15)
InChIKeyPEAVIBGFYCAFDS-UHFFFAOYSA-N
XLogP1.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 67010170
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 84034029
lithium(1+) 3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 169162817
2-(3,5-Dimethyl-1H-1,2,4-Triazol-1-Yl)Acetic Acid
CID 6484265
1-Isopropyl-1H-1,2,4-triazole-5-carboxylic acid
CID 58337020
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylic acid
CID 83879209
2-(2,2-Difluoropropyl)-1,2,4-triazole-3-carboxylic acid
CID 84662994
2-(3,3-Difluorobutyl)-1,2,4-triazole-3-carboxylic acid
CID 84672883
2-(3-(Trifluoromethyl)-1H-1,2,4-triazol-1-yl)propanoic acid
CID 84676543
2-(5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl)acetic acid
CID 86711670
Ethyl 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoate
CID 89984339
2-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]acetic acid
CID 121485679

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid (CID 86711687) is 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid is Cc1nc(C(F)(F)F)nn1C(C)C(=O)O.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The InChIKey is PEAVIBGFYCAFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10/h3H,1-2H3,(H,14,15).
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 223.15 g/mol, XLogP of 1.25, 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]propanoic acid is sourced from PubChem (CID 86711687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).