2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid

C7H10FN3O2 — CID 84660871

IUPAC2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCC(F)Cn1ncnc1CC(=O)O
InChIInChI=1S/C7H10FN3O2/c1-5(8)3-11-6(2-7(12)13)9-4-10-11/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyNXVBYPAUTRHOGX-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.26
Rot. Bonds4

About 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid

2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 84660871) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID84660871
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Name2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCC(F)Cn1ncnc1CC(=O)O
InChIInChI=1S/C7H10FN3O2/c1-5(8)3-11-6(2-7(12)13)9-4-10-11/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyNXVBYPAUTRHOGX-UHFFFAOYSA-N
XLogP0.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.26
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
methyl 2-(4-methyl-4H-1,2,4-triazol-3-yl)acetate
CID 79475025
sodium 2-(1-methyl-1H-1,2,4-triazol-5-yl)acetate
CID 132351075
2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetic acid hydrochloride
CID 132372528
lithium(1+) ion 2-(4-methyl-4H-1,2,4-triazol-3-yl)acetate
CID 138040716
sodium 2-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)acetate
CID 155973633
sodium 2-(1-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 165979655

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid (CID 84660871) is 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid is CC(F)Cn1ncnc1CC(=O)O.
What is the InChIKey of 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is NXVBYPAUTRHOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c1-5(8)3-11-6(2-7(12)13)9-4-10-11/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid?
2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 187.17 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoropropyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 84660871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).