2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid

C6H8FN3O2 — CID 127016730

IUPAC2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid
SMILESCc1nnc(C(F)C(=O)O)n1C
InChIInChI=1S/C6H8FN3O2/c1-3-8-9-5(10(3)2)4(7)6(11)12/h4H,1-2H3,(H,11,12)
InChIKeyVMQXXCTVOWPVHE-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.22
Rot. Bonds2

About 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid

2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid (PubChem CID 127016730) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid
PubChem CID127016730
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid
SMILESCc1nnc(C(F)C(=O)O)n1C
InChIInChI=1S/C6H8FN3O2/c1-3-8-9-5(10(3)2)4(7)6(11)12/h4H,1-2H3,(H,11,12)
InChIKeyVMQXXCTVOWPVHE-UHFFFAOYSA-N
XLogP0.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.22
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
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
2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetic acid hydrochloride
CID 132372528
sodium 2-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)acetate
CID 155973633
2-(4-methyl-4H-1,2,4-triazol-3-yl)acetic acid
CID 54443549
2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62695099
2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetic acid
CID 62696238
3-(3,5-Diethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 65701433

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid (CID 127016730) is 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid is Cc1nnc(C(F)C(=O)O)n1C.
What is the InChIKey of 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid?
The InChIKey is VMQXXCTVOWPVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-3-8-9-5(10(3)2)4(7)6(11)12/h4H,1-2H3,(H,11,12).
What are the key properties of 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid?
2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid has a molecular weight of 173.15 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-fluoroacetic acid is sourced from PubChem (CID 127016730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).