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

C23H23N5 — CID 162658238

IUPAC8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESC#Cc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIInChI=1S/C23H23N5/c1-2-17-9-10-20-19(16-17)6-5-8-22-25-26-23(28(20)22)18-11-14-27(15-12-18)21-7-3-4-13-24-21/h1,3-4,7,9-10,13,16,18H,5-6,8,11-12,14-15H2
InChIKeyCNNHHOQBRISXJY-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.52
Rot. Bonds2

About 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 162658238) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID162658238
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC Name8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESC#Cc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIInChI=1S/C23H23N5/c1-2-17-9-10-20-19(16-17)6-5-8-22-25-26-23(28(20)22)18-11-14-27(15-12-18)21-7-3-4-13-24-21/h1,3-4,7,9-10,13,16,18H,5-6,8,11-12,14-15H2
InChIKeyCNNHHOQBRISXJY-UHFFFAOYSA-N
XLogP3.52
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

PF-184563
CID 11237434
n3-[4-(1-Methyl-piperidin-4-yl)-phenyl]-1-pyridin-2-yl-1h-[1,2,4]triazole-3,5-diamine
CID 56593836
VU0080241
CID 3260619
8-bromo-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 162648487
2-[4-(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 10359487
2-[4-[5-Methyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 10383074
2-[4-(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 11278622
2-[4-[5-Methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 11461755
2-[4-[5-Methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 11473073
2-[4-(4-Benzyl-5-butyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 11740204
5-Methyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21925586
6-[(6-Phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
CID 57691278

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 162658238) is 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is C#Cc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2.
What is the InChIKey of 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is CNNHHOQBRISXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5/c1-2-17-9-10-20-19(16-17)6-5-8-22-25-26-23(28(20)22)18-11-14-27(15-12-18)21-7-3-4-13-24-21/h1,3-4,7,9-10,13,16,18H,5-6,8,11-12,14-15H2.
What are the key properties of 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 369.47 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 162658238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).