2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid

C10H4F5N3O2 — CID 107461204

IUPAC2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C10H4F5N3O2/c11-5-6(12)8(14)10(9(15)7(5)13)18-2-3(16-17-18)1-4(19)20/h2H,1H2,(H,19,20)
InChIKeyVKTGMQSNYQHBGP-UHFFFAOYSA-N
MW293.15 g/mol
LogP1.59
Rot. Bonds3

About 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid

2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid (PubChem CID 107461204) has the molecular formula C10H4F5N3O2 and a molecular weight of 293.15 g/mol. Its IUPAC name is 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid
PubChem CID107461204
Molecular FormulaC10H4F5N3O2
Molecular Weight293.15 g/mol
Exact Mass293.02
IUPAC Name2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C10H4F5N3O2/c11-5-6(12)8(14)10(9(15)7(5)13)18-2-3(16-17-18)1-4(19)20/h2H,1H2,(H,19,20)
InChIKeyVKTGMQSNYQHBGP-UHFFFAOYSA-N
XLogP1.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
2-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107528876
2-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]acetic acid
CID 107461136
2-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]acetic acid
CID 107461214
2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107626227
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid
CID 107461230
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
CID 107461349
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
CID 112519149
2-[1-(2-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461469
2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid
CID 107461227

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid (CID 107461204) is 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(-c2c(F)c(F)c(F)c(F)c2F)nn1.
What is the InChIKey of 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid?
The InChIKey is VKTGMQSNYQHBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5N3O2/c11-5-6(12)8(14)10(9(15)7(5)13)18-2-3(16-17-18)1-4(19)20/h2H,1H2,(H,19,20).
What are the key properties of 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid?
2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid has a molecular weight of 293.15 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).