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

C18H27N3 — CID 71156521

IUPAC3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC12CC3CC(C1)CC(c1nnc4n1CCCCC4)(C3)C2
InChIInChI=1S/C18H27N3/c1-17-8-13-7-14(9-17)11-18(10-13,12-17)16-20-19-15-5-3-2-4-6-21(15)16/h13-14H,2-12H2,1H3
InChIKeyKLRDDAQYOFQVNU-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.86
Rot. Bonds1

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

3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71156521) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID71156521
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC12CC3CC(C1)CC(c1nnc4n1CCCCC4)(C3)C2
InChIInChI=1S/C18H27N3/c1-17-8-13-7-14(9-17)11-18(10-13,12-17)16-20-19-15-5-3-2-4-6-21(15)16/h13-14H,2-12H2,1H3
InChIKeyKLRDDAQYOFQVNU-UHFFFAOYSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71156521) is 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC12CC3CC(C1)CC(c1nnc4n1CCCCC4)(C3)C2.
What is the InChIKey of 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is KLRDDAQYOFQVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-17-8-13-7-14(9-17)11-18(10-13,12-17)16-20-19-15-5-3-2-4-6-21(15)16/h13-14H,2-12H2,1H3.
What are the key properties of 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 285.44 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71156521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).