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

C20H31N3 — CID 59656053

IUPAC3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(C)C1CCn2c(nnc2C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H31N3/c1-19(2,3)16-4-5-23-17(9-16)21-22-18(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h13-16H,4-12H2,1-3H3
InChIKeyRVQVLBMCMGQEOA-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.35
Rot. Bonds1

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

3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 59656053) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID59656053
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(C)C1CCn2c(nnc2C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H31N3/c1-19(2,3)16-4-5-23-17(9-16)21-22-18(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h13-16H,4-12H2,1-3H3
InChIKeyRVQVLBMCMGQEOA-UHFFFAOYSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 59656053) is 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is CC(C)(C)C1CCn2c(nnc2C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is RVQVLBMCMGQEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-19(2,3)16-4-5-23-17(9-16)21-22-18(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h13-16H,4-12H2,1-3H3.
What are the key properties of 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 313.49 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-7-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 59656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).