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

C6H6F3N3O2 — CID 83884232

IUPAC2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1nncn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-3-10-11-4(12)1-5(13)14/h3H,1-2H2,(H,13,14)
InChIKeyCOVHTADABQWWQC-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.47
Rot. Bonds3

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

2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 83884232) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID83884232
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1nncn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-3-10-11-4(12)1-5(13)14/h3H,1-2H2,(H,13,14)
InChIKeyCOVHTADABQWWQC-UHFFFAOYSA-N
XLogP0.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
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
2-[3-(Trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid
CID 54217421
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
3-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
CID 84035515
2-[3-(Difluoromethyl)-1,2,4-triazol-4-yl]acetic acid
CID 165139533
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
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80995995
2-[(3-Cyano-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996518

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid (CID 83884232) is 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid is O=C(O)Cc1nncn1CC(F)(F)F.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is COVHTADABQWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-3-10-11-4(12)1-5(13)14/h3H,1-2H2,(H,13,14).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 209.13 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 83884232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).