5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid

C12H10F3N3O2 — CID 62816771

IUPAC5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1cc(F)c(F)cc1F
InChIInChI=1S/C12H10F3N3O2/c1-5(2)11-10(12(19)20)16-17-18(11)9-4-7(14)6(13)3-8(9)15/h3-5H,1-2H3,(H,19,20)
InChIKeyBRZSEKVGXQGRFL-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.51
Rot. Bonds3

About 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid

5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid (PubChem CID 62816771) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
PubChem CID62816771
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1cc(F)c(F)cc1F
InChIInChI=1S/C12H10F3N3O2/c1-5(2)11-10(12(19)20)16-17-18(11)9-4-7(14)6(13)3-8(9)15/h3-5H,1-2H3,(H,19,20)
InChIKeyBRZSEKVGXQGRFL-UHFFFAOYSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid (CID 62816771) is 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1-c1cc(F)c(F)cc1F.
What is the InChIKey of 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid?
The InChIKey is BRZSEKVGXQGRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-5(2)11-10(12(19)20)16-17-18(11)9-4-7(14)6(13)3-8(9)15/h3-5H,1-2H3,(H,19,20).
What are the key properties of 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid?
5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid has a molecular weight of 285.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62816771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).