4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole

C8H12F3N3 — CID 69382293

IUPAC4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole
SMILESCC(C)(C)Cc1n[nH]nc1C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-7(2,3)4-5-6(8(9,10)11)13-14-12-5/h4H2,1-3H3,(H,12,13,14)
InChIKeyNYLZFINWFGSMDU-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.41
Rot. Bonds1

About 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole

4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole (PubChem CID 69382293) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole
PubChem CID69382293
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole
SMILESCC(C)(C)Cc1n[nH]nc1C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-7(2,3)4-5-6(8(9,10)11)13-14-12-5/h4H2,1-3H3,(H,12,13,14)
InChIKeyNYLZFINWFGSMDU-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole (CID 69382293) is 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole is CC(C)(C)Cc1n[nH]nc1C(F)(F)F.
What is the InChIKey of 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole?
The InChIKey is NYLZFINWFGSMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-7(2,3)4-5-6(8(9,10)11)13-14-12-5/h4H2,1-3H3,(H,12,13,14).
What are the key properties of 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole?
4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole has a molecular weight of 207.20 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole is sourced from PubChem (CID 69382293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).