2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile

C20H28N4 — CID 69312865

IUPAC2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile
SMILESCC1(C)CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2C1CC#N
InChIInChI=1S/C20H28N4/c1-19(2)5-3-17-22-23-18(24(17)16(19)4-6-21)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16H,3-5,7-12H2,1-2H3
InChIKeyOOOSOIHNLDHCGO-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.17
Rot. Bonds2

About 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile

2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile (PubChem CID 69312865) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile
PubChem CID69312865
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile
SMILESCC1(C)CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2C1CC#N
InChIInChI=1S/C20H28N4/c1-19(2)5-3-17-22-23-18(24(17)16(19)4-6-21)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16H,3-5,7-12H2,1-2H3
InChIKeyOOOSOIHNLDHCGO-UHFFFAOYSA-N
XLogP4.17
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile?
The IUPAC name of 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile (CID 69312865) is 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile is CC1(C)CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2C1CC#N.
What is the InChIKey of 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile?
The InChIKey is OOOSOIHNLDHCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-19(2)5-3-17-22-23-18(24(17)16(19)4-6-21)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16H,3-5,7-12H2,1-2H3.
What are the key properties of 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile?
2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile has a molecular weight of 324.47 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-5-yl]acetonitrile is sourced from PubChem (CID 69312865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).