5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole

C9H14F5N3 — CID 87805002

IUPAC5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)(C)CC1NN=CN1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F5N3/c1-7(2,3)4-6-16-15-5-17(6)9(13,14)8(10,11)12/h5-6,16H,4H2,1-3H3
InChIKeyGQBOZUYFMYNSLX-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.75
Rot. Bonds2

About 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole

5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 87805002) has the molecular formula C9H14F5N3 and a molecular weight of 259.22 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole
PubChem CID87805002
Molecular FormulaC9H14F5N3
Molecular Weight259.22 g/mol
Exact Mass259.11
IUPAC Name5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)(C)CC1NN=CN1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F5N3/c1-7(2,3)4-6-16-15-5-17(6)9(13,14)8(10,11)12/h5-6,16H,4H2,1-3H3
InChIKeyGQBOZUYFMYNSLX-UHFFFAOYSA-N
XLogP2.75
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole (CID 87805002) is 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole is CC(C)(C)CC1NN=CN1C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is GQBOZUYFMYNSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F5N3/c1-7(2,3)4-6-16-15-5-17(6)9(13,14)8(10,11)12/h5-6,16H,4H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole?
5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 259.22 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 87805002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).