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

C12H11ClF3N5 — CID 79037605

IUPAC7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(Cc1cccc(Cl)n1)C2
InChIInChI=1S/C12H11ClF3N5/c13-9-3-1-2-8(17-9)6-20-4-5-21-10(7-20)18-19-11(21)12(14,15)16/h1-3H,4-7H2
InChIKeyYITJRWFRIYILIO-UHFFFAOYSA-N
MW317.70 g/mol
LogP2.36
Rot. Bonds2

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

7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 79037605) has the molecular formula C12H11ClF3N5 and a molecular weight of 317.70 g/mol. Its IUPAC name is 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID79037605
Molecular FormulaC12H11ClF3N5
Molecular Weight317.70 g/mol
Exact Mass317.07
IUPAC Name7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(Cc1cccc(Cl)n1)C2
InChIInChI=1S/C12H11ClF3N5/c13-9-3-1-2-8(17-9)6-20-4-5-21-10(7-20)18-19-11(21)12(14,15)16/h1-3H,4-7H2
InChIKeyYITJRWFRIYILIO-UHFFFAOYSA-N
XLogP2.36
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 79037605) is 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)c1nnc2n1CCN(Cc1cccc(Cl)n1)C2.
What is the InChIKey of 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is YITJRWFRIYILIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5/c13-9-3-1-2-8(17-9)6-20-4-5-21-10(7-20)18-19-11(21)12(14,15)16/h1-3H,4-7H2.
What are the key properties of 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 317.70 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 79037605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).