3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C21H16F3N7 — CID 133327608

IUPAC3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1cc(N2CCn3c(nnc3-c3ccccc3)C2)nc(-c2ccccn2)n1
InChIInChI=1S/C21H16F3N7/c22-21(23,24)16-12-17(27-19(26-16)15-8-4-5-9-25-15)30-10-11-31-18(13-30)28-29-20(31)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2
InChIKeyWAZBEQKKRUZIIN-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.84
Rot. Bonds3

About 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 133327608) has the molecular formula C21H16F3N7 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID133327608
Molecular FormulaC21H16F3N7
Molecular Weight423.40 g/mol
Exact Mass423.14
IUPAC Name3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1cc(N2CCn3c(nnc3-c3ccccc3)C2)nc(-c2ccccn2)n1
InChIInChI=1S/C21H16F3N7/c22-21(23,24)16-12-17(27-19(26-16)15-8-4-5-9-25-15)30-10-11-31-18(13-30)28-29-20(31)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2
InChIKeyWAZBEQKKRUZIIN-UHFFFAOYSA-N
XLogP3.84
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 133327608) is 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)c1cc(N2CCn3c(nnc3-c3ccccc3)C2)nc(-c2ccccn2)n1.
What is the InChIKey of 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is WAZBEQKKRUZIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7/c22-21(23,24)16-12-17(27-19(26-16)15-8-4-5-9-25-15)30-10-11-31-18(13-30)28-29-20(31)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2.
What are the key properties of 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 423.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 133327608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).