1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine

C22H28N6 — CID 157420069

IUPAC1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESC1=CC=CNC=C1.C1=CCN2CN(c3ccccc3)N(N3CCNCC3)C2=C1
InChIInChI=1S/C16H21N5.C6H7N/c1-2-6-15(7-3-1)20-14-18-11-5-4-8-16(18)21(20)19-12-9-17-10-13-19;1-2-4-6-7-5-3-1/h1-8,17H,9-14H2;1-7H
InChIKeyBPHMRPAXERAUBB-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.39
Rot. Bonds2

About 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine

1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 157420069) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID157420069
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESC1=CC=CNC=C1.C1=CCN2CN(c3ccccc3)N(N3CCNCC3)C2=C1
InChIInChI=1S/C16H21N5.C6H7N/c1-2-6-15(7-3-1)20-14-18-11-5-4-8-16(18)21(20)19-12-9-17-10-13-19;1-2-4-6-7-5-3-1/h1-8,17H,9-14H2;1-7H
InChIKeyBPHMRPAXERAUBB-UHFFFAOYSA-N
XLogP2.39
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Related Compounds

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CID 56626623
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phenol;piperazin-1-amine
CID 174785779
1-[bromo(phenyl)methyl]piperazine
CID 174618409
1-(1-phenylpiperidin-4-yl)piperazine
CID 2737157
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CID 173457865
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CID 171069708
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
1-methyl-6-pyrrolidin-1-yl-2H-pyridine
CID 56609190
1-[3-[(E)-2-phenylethenyl]phenyl]piperazine
CID 56711809
1-(4-phenoxyphenyl)piperazine
CID 3017356

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine (CID 157420069) is 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine is C1=CC=CNC=C1.C1=CCN2CN(c3ccccc3)N(N3CCNCC3)C2=C1.
What is the InChIKey of 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BPHMRPAXERAUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5.C6H7N/c1-2-6-15(7-3-1)20-14-18-11-5-4-8-16(18)21(20)19-12-9-17-10-13-19;1-2-4-6-7-5-3-1/h1-8,17H,9-14H2;1-7H.
What are the key properties of 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine?
1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 376.51 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;2-phenyl-1-piperazin-1-yl-3,5-dihydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 157420069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).