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

C21H34N4O2S2 — CID 42962401

IUPAC2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(CC2CCS(=O)(=O)C2)n(C)c1=S)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H34N4O2S2/c1-3-24(20-17-7-15-6-16(9-17)10-18(20)8-15)13-25-21(28)23(2)19(22-25)11-14-4-5-29(26,27)12-14/h14-18,20H,3-13H2,1-2H3
InChIKeyURVJKBIPWGXEJF-UHFFFAOYSA-N
MW438.66 g/mol
LogP3.03
Rot. Bonds6

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

2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 42962401) has the molecular formula C21H34N4O2S2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID42962401
Molecular FormulaC21H34N4O2S2
Molecular Weight438.66 g/mol
Exact Mass438.21
IUPAC Name2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(CC2CCS(=O)(=O)C2)n(C)c1=S)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H34N4O2S2/c1-3-24(20-17-7-15-6-16(9-17)10-18(20)8-15)13-25-21(28)23(2)19(22-25)11-14-4-5-29(26,27)12-14/h14-18,20H,3-13H2,1-2H3
InChIKeyURVJKBIPWGXEJF-UHFFFAOYSA-N
XLogP3.03
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (CID 42962401) is 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is CCN(Cn1nc(CC2CCS(=O)(=O)C2)n(C)c1=S)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is URVJKBIPWGXEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S2/c1-3-24(20-17-7-15-6-16(9-17)10-18(20)8-15)13-25-21(28)23(2)19(22-25)11-14-4-5-29(26,27)12-14/h14-18,20H,3-13H2,1-2H3.
What are the key properties of 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 438.66 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 42962401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).