2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine

C17H23F3N6 — CID 72923092

IUPAC2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine
SMILESCN1CCC(Cc2nc(CCc3cnccn3)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N6/c1-25-8-4-13(5-9-25)10-15-23-16(26(24-15)12-17(18,19)20)3-2-14-11-21-6-7-22-14/h6-7,11,13H,2-5,8-10,12H2,1H3
InChIKeyBSZYSVNZUAZUOE-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.30
Rot. Bonds6

About 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine

2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine (PubChem CID 72923092) has the molecular formula C17H23F3N6 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine.

Molecular Properties

Compound Name2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine
PubChem CID72923092
Molecular FormulaC17H23F3N6
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Name2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine
SMILESCN1CCC(Cc2nc(CCc3cnccn3)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N6/c1-25-8-4-13(5-9-25)10-15-23-16(26(24-15)12-17(18,19)20)3-2-14-11-21-6-7-22-14/h6-7,11,13H,2-5,8-10,12H2,1H3
InChIKeyBSZYSVNZUAZUOE-UHFFFAOYSA-N
XLogP2.30
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine?
The IUPAC name of 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine (CID 72923092) is 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine.
What is the SMILES notation for 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine?
The canonical SMILES for 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine is CN1CCC(Cc2nc(CCc3cnccn3)n(CC(F)(F)F)n2)CC1.
What is the InChIKey of 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine?
The InChIKey is BSZYSVNZUAZUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6/c1-25-8-4-13(5-9-25)10-15-23-16(26(24-15)12-17(18,19)20)3-2-14-11-21-6-7-22-14/h6-7,11,13H,2-5,8-10,12H2,1H3.
What are the key properties of 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine?
2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine has a molecular weight of 368.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazine is sourced from PubChem (CID 72923092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).