4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole

C9H11F6N3 — CID 103311299

IUPAC4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6N3/c1-7(2,3)18-4-16-17-6(18)5(8(10,11)12)9(13,14)15/h4-5H,1-3H3
InChIKeyGPOIQVROVXRKJJ-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.24
Rot. Bonds1

About 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole

4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole (PubChem CID 103311299) has the molecular formula C9H11F6N3 and a molecular weight of 275.20 g/mol. Its IUPAC name is 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
PubChem CID103311299
Molecular FormulaC9H11F6N3
Molecular Weight275.20 g/mol
Exact Mass275.09
IUPAC Name4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6N3/c1-7(2,3)18-4-16-17-6(18)5(8(10,11)12)9(13,14)15/h4-5H,1-3H3
InChIKeyGPOIQVROVXRKJJ-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
3,3,3-trifluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 129623993
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(2-Fluoroethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234464
3-Methyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355367
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole (CID 103311299) is 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole is CC(C)(C)n1cnnc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is GPOIQVROVXRKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N3/c1-7(2,3)18-4-16-17-6(18)5(8(10,11)12)9(13,14)15/h4-5H,1-3H3.
What are the key properties of 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 275.20 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 103311299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).