1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C20H22N6 — CID 11961325

IUPAC1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESc1ccc(N2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)nc1
InChIInChI=1S/C20H22N6/c1-2-6-17-16(5-1)13-21-14-19-23-24-20(26(17)19)15-8-11-25(12-9-15)18-7-3-4-10-22-18/h1-7,10,15,21H,8-9,11-14H2
InChIKeyUFNVTSRFWHPLTQ-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.65
Rot. Bonds2

About 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 11961325) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID11961325
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESc1ccc(N2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)nc1
InChIInChI=1S/C20H22N6/c1-2-6-17-16(5-1)13-21-14-19-23-24-20(26(17)19)15-8-11-25(12-9-15)18-7-3-4-10-22-18/h1-7,10,15,21H,8-9,11-14H2
InChIKeyUFNVTSRFWHPLTQ-UHFFFAOYSA-N
XLogP2.65
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 11961325) is 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is c1ccc(N2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)nc1.
What is the InChIKey of 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is UFNVTSRFWHPLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-2-6-17-16(5-1)13-21-14-19-23-24-20(26(17)19)15-8-11-25(12-9-15)18-7-3-4-10-22-18/h1-7,10,15,21H,8-9,11-14H2.
What are the key properties of 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 346.44 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 11961325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).