3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C23H29N3 — CID 59656030

IUPAC3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(C23CC4CC(C2)CC(c2nnc5n2CCCCC5)(C4)C3)cc1
InChIInChI=1S/C23H29N3/c1-3-7-19(8-4-1)22-12-17-11-18(13-22)15-23(14-17,16-22)21-25-24-20-9-5-2-6-10-26(20)21/h1,3-4,7-8,17-18H,2,5-6,9-16H2
InChIKeyWWGBKSLDRBJROR-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.79
Rot. Bonds2

About 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 59656030) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID59656030
Molecular FormulaC23H29N3
Molecular Weight347.51 g/mol
Exact Mass347.24
IUPAC Name3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(C23CC4CC(C2)CC(c2nnc5n2CCCCC5)(C4)C3)cc1
InChIInChI=1S/C23H29N3/c1-3-7-19(8-4-1)22-12-17-11-18(13-22)15-23(14-17,16-22)21-25-24-20-9-5-2-6-10-26(20)21/h1,3-4,7-8,17-18H,2,5-6,9-16H2
InChIKeyWWGBKSLDRBJROR-UHFFFAOYSA-N
XLogP4.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3630776
3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656014
3-(3,5-dimethyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656183
3-(1-adamantyl)-6,6-diphenyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 59656221
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
3-(2-methyl-1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10017413
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
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopropan-1-amine
CID 65465834
3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 166241815
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 59656030) is 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(C23CC4CC(C2)CC(c2nnc5n2CCCCC5)(C4)C3)cc1.
What is the InChIKey of 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is WWGBKSLDRBJROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3/c1-3-7-19(8-4-1)22-12-17-11-18(13-22)15-23(14-17,16-22)21-25-24-20-9-5-2-6-10-26(20)21/h1,3-4,7-8,17-18H,2,5-6,9-16H2.
What are the key properties of 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 347.51 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 59656030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).