3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

C11H16F3N3 — CID 59539572

IUPAC3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(C2CC2)n1CC(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-10(2,3)9-16-15-8(7-4-5-7)17(9)6-11(12,13)14/h7H,4-6H2,1-3H3
InChIKeyBEAWOEOVWOPHPO-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.02
Rot. Bonds2

About 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 59539572) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID59539572
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(C2CC2)n1CC(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-10(2,3)9-16-15-8(7-4-5-7)17(9)6-11(12,13)14/h7H,4-6H2,1-3H3
InChIKeyBEAWOEOVWOPHPO-UHFFFAOYSA-N
XLogP3.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 59539572) is 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)(C)c1nnc(C2CC2)n1CC(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is BEAWOEOVWOPHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-10(2,3)9-16-15-8(7-4-5-7)17(9)6-11(12,13)14/h7H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 247.26 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 59539572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).