3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C18H27N3 — CID 59656064

IUPAC3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC12CC3CC(C)(C1)CC(c1nnc4n1CCCC4)(C3)C2
InChIInChI=1S/C18H27N3/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15-20-19-14-5-3-4-6-21(14)15/h13H,3-12H2,1-2H3
InChIKeyWNHABYCXRIPFCZ-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.86
Rot. Bonds1

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

3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 59656064) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID59656064
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC12CC3CC(C)(C1)CC(c1nnc4n1CCCC4)(C3)C2
InChIInChI=1S/C18H27N3/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15-20-19-14-5-3-4-6-21(14)15/h13H,3-12H2,1-2H3
InChIKeyWNHABYCXRIPFCZ-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-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 59656064) is 3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is CC12CC3CC(C)(C1)CC(c1nnc4n1CCCC4)(C3)C2.
What is the InChIKey of 3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is WNHABYCXRIPFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15-20-19-14-5-3-4-6-21(14)15/h13H,3-12H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine 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-(3,5-dimethyl-1-adamantyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 59656064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).