3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione

C8H17N5S — CID 64571973

IUPAC3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C8H17N5S/c1-12(2)5-3-4-6-13-7(9)10-11-8(13)14/h3-6H2,1-2H3,(H2,9,10)(H,11,14)
InChIKeySNKZZELDMPIPTM-UHFFFAOYSA-N
MW215.33 g/mol
LogP0.86
Rot. Bonds5

About 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64571973) has the molecular formula C8H17N5S and a molecular weight of 215.33 g/mol. Its IUPAC name is 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione
PubChem CID64571973
Molecular FormulaC8H17N5S
Molecular Weight215.33 g/mol
Exact Mass215.12
IUPAC Name3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C8H17N5S/c1-12(2)5-3-4-6-13-7(9)10-11-8(13)14/h3-6H2,1-2H3,(H2,9,10)(H,11,14)
InChIKeySNKZZELDMPIPTM-UHFFFAOYSA-N
XLogP0.86
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-octyl-1H-1,2,4-triazole-5-thione
CID 115565045
3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 64572594
3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 80686439
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 64581634
3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
CID 16768189
3-amino-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64573883
3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64571510
3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64572165
1-[4-(dimethylamino)butyl]-4-methylimidazol-2-amine
CID 106565586
3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 82875441
3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106408415

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione (CID 64571973) is 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione is CN(C)CCCCn1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SNKZZELDMPIPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5S/c1-12(2)5-3-4-6-13-7(9)10-11-8(13)14/h3-6H2,1-2H3,(H2,9,10)(H,11,14).
What are the key properties of 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 215.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(dimethylamino)butyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).