4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole

C7H10F3N3 — CID 115393820

IUPAC4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)n1cnnc1CC(F)(F)F
InChIInChI=1S/C7H10F3N3/c1-5(2)13-4-11-12-6(13)3-7(8,9)10/h4-5H,3H2,1-2H3
InChIKeyQPXZZLHMRJHSOT-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.96
Rot. Bonds2

About 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole

4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 115393820) has the molecular formula C7H10F3N3 and a molecular weight of 193.17 g/mol. Its IUPAC name is 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID115393820
Molecular FormulaC7H10F3N3
Molecular Weight193.17 g/mol
Exact Mass193.08
IUPAC Name4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)n1cnnc1CC(F)(F)F
InChIInChI=1S/C7H10F3N3/c1-5(2)13-4-11-12-6(13)3-7(8,9)10/h4-5H,3H2,1-2H3
InChIKeyQPXZZLHMRJHSOT-UHFFFAOYSA-N
XLogP1.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 115393820) is 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)n1cnnc1CC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is QPXZZLHMRJHSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3/c1-5(2)13-4-11-12-6(13)3-7(8,9)10/h4-5H,3H2,1-2H3.
What are the key properties of 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 193.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 115393820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).