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

C20H31N3 — CID 59656096

IUPAC3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC12CC3CC(C)(C1)CC(Cc1nnc4n1CCCCC4)(C3)C2
InChIInChI=1S/C20H31N3/c1-18-8-15-9-19(2,12-18)14-20(10-15,13-18)11-17-22-21-16-6-4-3-5-7-23(16)17/h15H,3-14H2,1-2H3
InChIKeyGDFGTNJFTAYZQE-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.54
Rot. Bonds2

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

3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 59656096) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID59656096
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC12CC3CC(C)(C1)CC(Cc1nnc4n1CCCCC4)(C3)C2
InChIInChI=1S/C20H31N3/c1-18-8-15-9-19(2,12-18)14-20(10-15,13-18)11-17-22-21-16-6-4-3-5-7-23(16)17/h15H,3-14H2,1-2H3
InChIKeyGDFGTNJFTAYZQE-UHFFFAOYSA-N
XLogP4.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 59656096) is 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC12CC3CC(C)(C1)CC(Cc1nnc4n1CCCCC4)(C3)C2.
What is the InChIKey of 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is GDFGTNJFTAYZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-18-8-15-9-19(2,12-18)14-20(10-15,13-18)11-17-22-21-16-6-4-3-5-7-23(16)17/h15H,3-14H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 313.49 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 59656096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).