2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

C21H28N4S2 — CID 31980262

IUPAC2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2cccs2)n(C2CC2)c1=S)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H28N4S2/c1-23(19-15-8-13-7-14(10-15)11-16(19)9-13)12-24-21(26)25(17-4-5-17)20(22-24)18-3-2-6-27-18/h2-3,6,13-17,19H,4-5,7-12H2,1H3
InChIKeyXUUHIMJFJDKGQZ-UHFFFAOYSA-N
MW400.62 g/mol
LogP5.19
Rot. Bonds5

About 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 31980262) has the molecular formula C21H28N4S2 and a molecular weight of 400.62 g/mol. Its IUPAC name is 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID31980262
Molecular FormulaC21H28N4S2
Molecular Weight400.62 g/mol
Exact Mass400.18
IUPAC Name2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2cccs2)n(C2CC2)c1=S)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H28N4S2/c1-23(19-15-8-13-7-14(10-15)11-16(19)9-13)12-24-21(26)25(17-4-5-17)20(22-24)18-3-2-6-27-18/h2-3,6,13-17,19H,4-5,7-12H2,1H3
InChIKeyXUUHIMJFJDKGQZ-UHFFFAOYSA-N
XLogP5.19
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 42937067
4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 18093109
4-cyclopropyl-2-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 95635127
4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 95635128
2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2492806
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile
CID 71793580
4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 121117178
1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813247
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-ethylacetamide
CID 90542236
4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390684
4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 121117157
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclobutanecarboxamide
CID 90541780

Frequently Asked Questions

What is the IUPAC name of 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 31980262) is 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is CN(Cn1nc(-c2cccs2)n(C2CC2)c1=S)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is XUUHIMJFJDKGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S2/c1-23(19-15-8-13-7-14(10-15)11-16(19)9-13)12-24-21(26)25(17-4-5-17)20(22-24)18-3-2-6-27-18/h2-3,6,13-17,19H,4-5,7-12H2,1H3.
What are the key properties of 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 400.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-adamantyl(methyl)amino]methyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 31980262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).