4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole

C10H18F3N3 — CID 69381670

IUPAC4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C10H18F3N3/c1-7(2)16-8(10(11,12)13)15(6-14-16)9(3,4)5/h6-8H,1-5H3
InChIKeyBJFWYHYPTLGZRH-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.64
Rot. Bonds1

About 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole

4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69381670) has the molecular formula C10H18F3N3 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69381670
Molecular FormulaC10H18F3N3
Molecular Weight237.27 g/mol
Exact Mass237.15
IUPAC Name4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C10H18F3N3/c1-7(2)16-8(10(11,12)13)15(6-14-16)9(3,4)5/h6-8H,1-5H3
InChIKeyBJFWYHYPTLGZRH-UHFFFAOYSA-N
XLogP2.64
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole (CID 69381670) is 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole is CC(C)N1N=CN(C(C)(C)C)C1C(F)(F)F.
What is the InChIKey of 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is BJFWYHYPTLGZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3/c1-7(2)16-8(10(11,12)13)15(6-14-16)9(3,4)5/h6-8H,1-5H3.
What are the key properties of 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole?
4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 237.27 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).