1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium

C20H24N3+ — CID 161308524

IUPAC1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium
SMILESCc1nn2c([n+]1C13CC4CC(CC(C4)C1)C3)-c1ccccc1C2
InChIInChI=1S/C20H24N3/c1-13-21-22-12-17-4-2-3-5-18(17)19(22)23(13)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3/q+1
InChIKeyGYPFJEOLUNTDHZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.43
Rot. Bonds1

About 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium

1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium (PubChem CID 161308524) has the molecular formula C20H24N3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium.

Molecular Properties

Compound Name1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium
PubChem CID161308524
Molecular FormulaC20H24N3+
Molecular Weight306.43 g/mol
Exact Mass306.20
IUPAC Name1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium
SMILESCc1nn2c([n+]1C13CC4CC(CC(C4)C1)C3)-c1ccccc1C2
InChIInChI=1S/C20H24N3/c1-13-21-22-12-17-4-2-3-5-18(17)19(22)23(13)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3/q+1
InChIKeyGYPFJEOLUNTDHZ-UHFFFAOYSA-N
XLogP3.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium?
The IUPAC name of 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium (CID 161308524) is 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium.
What is the SMILES notation for 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium?
The canonical SMILES for 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium is Cc1nn2c([n+]1C13CC4CC(CC(C4)C1)C3)-c1ccccc1C2.
What is the InChIKey of 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium?
The InChIKey is GYPFJEOLUNTDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N3/c1-13-21-22-12-17-4-2-3-5-18(17)19(22)23(13)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3/q+1.
What are the key properties of 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium?
1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium has a molecular weight of 306.43 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium is sourced from PubChem (CID 161308524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).