6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C14H23F3N4 — CID 153289757

IUPAC6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)C1Cn2c(nnc2C(F)(F)F)CN1C(C)(C)C
InChIInChI=1S/C14H23F3N4/c1-12(2,3)9-7-20-10(8-21(9)13(4,5)6)18-19-11(20)14(15,16)17/h9H,7-8H2,1-6H3
InChIKeyIHGPZDIUBCXFIO-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.33
Rot. Bonds

About 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 153289757) has the molecular formula C14H23F3N4 and a molecular weight of 304.36 g/mol. Its IUPAC name is 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID153289757
Molecular FormulaC14H23F3N4
Molecular Weight304.36 g/mol
Exact Mass304.19
IUPAC Name6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)C1Cn2c(nnc2C(F)(F)F)CN1C(C)(C)C
InChIInChI=1S/C14H23F3N4/c1-12(2,3)9-7-20-10(8-21(9)13(4,5)6)18-19-11(20)14(15,16)17/h9H,7-8H2,1-6H3
InChIKeyIHGPZDIUBCXFIO-UHFFFAOYSA-N
XLogP3.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 153289757) is 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)(C)C1Cn2c(nnc2C(F)(F)F)CN1C(C)(C)C.
What is the InChIKey of 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is IHGPZDIUBCXFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4/c1-12(2,3)9-7-20-10(8-21(9)13(4,5)6)18-19-11(20)14(15,16)17/h9H,7-8H2,1-6H3.
What are the key properties of 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 304.36 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 153289757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).