5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid

C12H18F3N3O3 — CID 62059461

IUPAC5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c1-11(2,3)9-8(10(19)20)16-17-18(9)5-4-6-21-7-12(13,14)15/h4-7H2,1-3H3,(H,19,20)
InChIKeyZSXUNSQYTHSAEZ-UHFFFAOYSA-N
MW309.29 g/mol
LogP2.24
Rot. Bonds6

About 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid

5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (PubChem CID 62059461) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
PubChem CID62059461
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c1-11(2,3)9-8(10(19)20)16-17-18(9)5-4-6-21-7-12(13,14)15/h4-7H2,1-3H3,(H,19,20)
InChIKeyZSXUNSQYTHSAEZ-UHFFFAOYSA-N
XLogP2.24
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (CID 62059461) is 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1CCCOCC(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is ZSXUNSQYTHSAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-11(2,3)9-8(10(19)20)16-17-18(9)5-4-6-21-7-12(13,14)15/h4-7H2,1-3H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 309.29 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).