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

C7H8F3N3O2 — CID 83891016

IUPAC3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(C(F)(F)F)nc1CCC(=O)O
InChIInChI=1S/C7H8F3N3O2/c1-13-4(2-3-5(14)15)11-6(12-13)7(8,9)10/h2-3H2,1H3,(H,14,15)
InChIKeyRNUVHGVQXFRLGD-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.85
Rot. Bonds3

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

3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 83891016) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID83891016
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(C(F)(F)F)nc1CCC(=O)O
InChIInChI=1S/C7H8F3N3O2/c1-13-4(2-3-5(14)15)11-6(12-13)7(8,9)10/h2-3H2,1H3,(H,14,15)
InChIKeyRNUVHGVQXFRLGD-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63072713
3-(3,5-Diethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 65701433
4-[5-(Difluoromethyl)tetrazol-1-yl]butanoic acid
CID 66043892
4-[5-(3,3,3-Trifluoropropyl)tetrazol-1-yl]butanoic acid
CID 66045109
4-[5-(2,2,2-Trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 66047230
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80995995
2-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80997504
2-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetic acid
CID 83884233
3-[4-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891015
3-(6-Fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)propanoic acid
CID 83964832
3-(8-Fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)propanoic acid
CID 83964848

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid (CID 83891016) is 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid is Cn1nc(C(F)(F)F)nc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is RNUVHGVQXFRLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-13-4(2-3-5(14)15)11-6(12-13)7(8,9)10/h2-3H2,1H3,(H,14,15).
What are the key properties of 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 223.15 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 83891016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).