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

C7H10FN3O2 — CID 83817642

IUPAC3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nc(C(C)(F)CC(=O)O)n[nH]1
InChIInChI=1S/C7H10FN3O2/c1-4-9-6(11-10-4)7(2,8)3-5(12)13/h3H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyZTIHXRPXJVKSGV-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.77
Rot. Bonds3

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

3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 83817642) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
PubChem CID83817642
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Name3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nc(C(C)(F)CC(=O)O)n[nH]1
InChIInChI=1S/C7H10FN3O2/c1-4-9-6(11-10-4)7(2,8)3-5(12)13/h3H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyZTIHXRPXJVKSGV-UHFFFAOYSA-N
XLogP0.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid (CID 83817642) is 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid is Cc1nc(C(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)butanoic acid?
The InChIKey is ZTIHXRPXJVKSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c1-4-9-6(11-10-4)7(2,8)3-5(12)13/h3H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid?
3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 187.17 g/mol, XLogP of 0.77, 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)butanoic acid is sourced from PubChem (CID 83817642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).