3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C13H25N5S — CID 105416152

IUPAC3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N(C)CC2(N(C)C)CCC2)n[nH]c1=S
InChIInChI=1S/C13H25N5S/c1-10(2)18-11(14-15-12(18)19)17(5)9-13(16(3)4)7-6-8-13/h10H,6-9H2,1-5H3,(H,15,19)
InChIKeyWGLKPDKULZZQPJ-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.44
Rot. Bonds5

About 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 105416152) has the molecular formula C13H25N5S and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID105416152
Molecular FormulaC13H25N5S
Molecular Weight283.44 g/mol
Exact Mass283.18
IUPAC Name3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N(C)CC2(N(C)C)CCC2)n[nH]c1=S
InChIInChI=1S/C13H25N5S/c1-10(2)18-11(14-15-12(18)19)17(5)9-13(16(3)4)7-6-8-13/h10H,6-9H2,1-5H3,(H,15,19)
InChIKeyWGLKPDKULZZQPJ-UHFFFAOYSA-N
XLogP2.44
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 105416152) is 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N(C)CC2(N(C)C)CCC2)n[nH]c1=S.
What is the InChIKey of 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WGLKPDKULZZQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S/c1-10(2)18-11(14-15-12(18)19)17(5)9-13(16(3)4)7-6-8-13/h10H,6-9H2,1-5H3,(H,15,19).
What are the key properties of 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 105416152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).