1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine

C25H33N7 — CID 56679250

IUPAC1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2nnc(C3CCN(c4ccccn4)CC3)n2Cc2ccccc2)CC1
InChIInChI=1S/C25H33N7/c1-29-15-17-30(18-16-29)20-24-27-28-25(32(24)19-21-7-3-2-4-8-21)22-10-13-31(14-11-22)23-9-5-6-12-26-23/h2-9,12,22H,10-11,13-20H2,1H3
InChIKeyOFXZNPMLTFLPDY-UHFFFAOYSA-N
MW431.59 g/mol
LogP2.85
Rot. Bonds6

About 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine

1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine (PubChem CID 56679250) has the molecular formula C25H33N7 and a molecular weight of 431.59 g/mol. Its IUPAC name is 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine
PubChem CID56679250
Molecular FormulaC25H33N7
Molecular Weight431.59 g/mol
Exact Mass431.28
IUPAC Name1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2nnc(C3CCN(c4ccccn4)CC3)n2Cc2ccccc2)CC1
InChIInChI=1S/C25H33N7/c1-29-15-17-30(18-16-29)20-24-27-28-25(32(24)19-21-7-3-2-4-8-21)22-10-13-31(14-11-22)23-9-5-6-12-26-23/h2-9,12,22H,10-11,13-20H2,1H3
InChIKeyOFXZNPMLTFLPDY-UHFFFAOYSA-N
XLogP2.85
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine (CID 56679250) is 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine is CN1CCN(Cc2nnc(C3CCN(c4ccccn4)CC3)n2Cc2ccccc2)CC1.
What is the InChIKey of 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine?
The InChIKey is OFXZNPMLTFLPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7/c1-29-15-17-30(18-16-29)20-24-27-28-25(32(24)19-21-7-3-2-4-8-21)22-10-13-31(14-11-22)23-9-5-6-12-26-23/h2-9,12,22H,10-11,13-20H2,1H3.
What are the key properties of 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine?
1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine has a molecular weight of 431.59 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 56679250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).