3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid

C6H8FN3O2 — CID 172605828

IUPAC3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
SMILESCc1nc(C(F)CC(=O)O)n[nH]1
InChIInChI=1S/C6H8FN3O2/c1-3-8-6(10-9-3)4(7)2-5(11)12/h4H,2H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyQNRMIFJBVVTSSD-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.60
Rot. Bonds3

About 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid

3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 172605828) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID172605828
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
SMILESCc1nc(C(F)CC(=O)O)n[nH]1
InChIInChI=1S/C6H8FN3O2/c1-3-8-6(10-9-3)4(7)2-5(11)12/h4H,2H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyQNRMIFJBVVTSSD-UHFFFAOYSA-N
XLogP0.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-amino-4H-1,2,4-triazol-3-yl)propanoic acid
CID 25248730
2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 7019477
3-(4H-1,2,4-triazol-3-yl)propanoic acid
CID 57708787
lithium(1+) 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
CID 155822257
4-[(3,5-Diethyl-1,2,4-triazol-4-yl)amino]butanoic acid
CID 390152
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 66825790
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 68280434
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid
CID 161006995
3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
CID 83817642
3-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]propanoic acid
CID 84035513
tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate
CID 157330872
2,2-difluoro-3-(1H-1,2,4-triazol-3-yl)propanoic acid
CID 165833567

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid (CID 172605828) is 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid is Cc1nc(C(F)CC(=O)O)n[nH]1.
What is the InChIKey of 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is QNRMIFJBVVTSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-3-8-6(10-9-3)4(7)2-5(11)12/h4H,2H2,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid?
3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 173.15 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 172605828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).