7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C24H29F3N6O — CID 91884614

IUPAC7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)c1cc(C(C)(C)C)nc(N2CCn3c(nnc3-c3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C24H29F3N6O/c1-22(2,3)17-13-18(23(4,5)6)29-21(28-17)32-11-12-33-19(14-32)30-31-20(33)15-7-9-16(10-8-15)34-24(25,26)27/h7-10,13H,11-12,14H2,1-6H3
InChIKeyKELNXHBJTXCXSN-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.25
Rot. Bonds3

About 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 91884614) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID91884614
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)c1cc(C(C)(C)C)nc(N2CCn3c(nnc3-c3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C24H29F3N6O/c1-22(2,3)17-13-18(23(4,5)6)29-21(28-17)32-11-12-33-19(14-32)30-31-20(33)15-7-9-16(10-8-15)34-24(25,26)27/h7-10,13H,11-12,14H2,1-6H3
InChIKeyKELNXHBJTXCXSN-UHFFFAOYSA-N
XLogP5.25
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 91884614) is 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)(C)c1cc(C(C)(C)C)nc(N2CCn3c(nnc3-c3ccc(OC(F)(F)F)cc3)C2)n1.
What is the InChIKey of 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is KELNXHBJTXCXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-22(2,3)17-13-18(23(4,5)6)29-21(28-17)32-11-12-33-19(14-32)30-31-20(33)15-7-9-16(10-8-15)34-24(25,26)27/h7-10,13H,11-12,14H2,1-6H3.
What are the key properties of 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 474.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 91884614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).