3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine

C28H31N3 — CID 59656221

IUPAC3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccc(C2(c3ccccc3)CCc3nnc(C45CC6CC(CC(C6)C4)C5)n3C2)cc1
InChIInChI=1S/C28H31N3/c1-3-7-23(8-4-1)28(24-9-5-2-6-10-24)12-11-25-29-30-26(31(25)19-28)27-16-20-13-21(17-27)15-22(14-20)18-27/h1-10,20-22H,11-19H2
InChIKeyWOMFFCSFNPNTIJ-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.68
Rot. Bonds3

About 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine

3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 59656221) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID59656221
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC Name3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccc(C2(c3ccccc3)CCc3nnc(C45CC6CC(CC(C6)C4)C5)n3C2)cc1
InChIInChI=1S/C28H31N3/c1-3-7-23(8-4-1)28(24-9-5-2-6-10-24)12-11-25-29-30-26(31(25)19-28)27-16-20-13-21(17-27)15-22(14-20)18-27/h1-10,20-22H,11-19H2
InChIKeyWOMFFCSFNPNTIJ-UHFFFAOYSA-N
XLogP5.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Related Compounds

3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656030
3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3630776
3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]
CID 166277981
3-(1-adamantyl)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 59656142
3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 166241815
3-(1-adamantyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 59656085
3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10316909
5-methyl-12,12-diphenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
CID 25157979
1-phenylbicyclo[2.1.1]hexane
CID 588664
3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 75539192
1-phenyladamantan-2-one
CID 14194605
3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656014

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (CID 59656221) is 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is c1ccc(C2(c3ccccc3)CCc3nnc(C45CC6CC(CC(C6)C4)C5)n3C2)cc1.
What is the InChIKey of 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is WOMFFCSFNPNTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-3-7-23(8-4-1)28(24-9-5-2-6-10-24)12-11-25-29-30-26(31(25)19-28)27-16-20-13-21(17-27)15-22(14-20)18-27/h1-10,20-22H,11-19H2.
What are the key properties of 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 409.58 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 59656221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).