5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine

C11H16F3N3 — CID 171587786

IUPAC5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine
SMILESCC(C)c1nnc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C11H16F3N3/c1-6(2)7-8(10(3,4)5)15-9(17-16-7)11(12,13)14/h6H,1-5H3
InChIKeyHPMQQTUWEDXRHM-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.31
Rot. Bonds1

About 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine

5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine (PubChem CID 171587786) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine.

Molecular Properties

Compound Name5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine
PubChem CID171587786
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine
SMILESCC(C)c1nnc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C11H16F3N3/c1-6(2)7-8(10(3,4)5)15-9(17-16-7)11(12,13)14/h6H,1-5H3
InChIKeyHPMQQTUWEDXRHM-UHFFFAOYSA-N
XLogP3.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine?
The IUPAC name of 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine (CID 171587786) is 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine.
What is the SMILES notation for 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine?
The canonical SMILES for 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine is CC(C)c1nnc(C(F)(F)F)nc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine?
The InChIKey is HPMQQTUWEDXRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-6(2)7-8(10(3,4)5)15-9(17-16-7)11(12,13)14/h6H,1-5H3.
What are the key properties of 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine?
5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine has a molecular weight of 247.26 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazine is sourced from PubChem (CID 171587786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).