4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione

C7H14N4S2 — CID 138106415

IUPAC4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)SCc1n[nH]c(=S)n1N
InChIInChI=1S/C7H14N4S2/c1-7(2,3)13-4-5-9-10-6(12)11(5)8/h4,8H2,1-3H3,(H,10,12)
InChIKeyBRJGYOFQBKQCDU-UHFFFAOYSA-N
MW218.35 g/mol
LogP1.69
Rot. Bonds2

About 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 138106415) has the molecular formula C7H14N4S2 and a molecular weight of 218.35 g/mol. Its IUPAC name is 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID138106415
Molecular FormulaC7H14N4S2
Molecular Weight218.35 g/mol
Exact Mass218.07
IUPAC Name4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)SCc1n[nH]c(=S)n1N
InChIInChI=1S/C7H14N4S2/c1-7(2,3)13-4-5-9-10-6(12)11(5)8/h4,8H2,1-3H3,(H,10,12)
InChIKeyBRJGYOFQBKQCDU-UHFFFAOYSA-N
XLogP1.69
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
CID 15829029
4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
CID 13210489
4-amino-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 54763564
4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione
CID 79191820
4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006496
4-amino-3-[(2R)-2-phenylpropyl]-1H-1,2,4-triazole-5-thione
CID 2478603
4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006497
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
4-amino-3-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 847810
4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione
CID 102581158
4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 132585295
4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 44513650

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 138106415) is 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)SCc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BRJGYOFQBKQCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S2/c1-7(2,3)13-4-5-9-10-6(12)11(5)8/h4,8H2,1-3H3,(H,10,12).
What are the key properties of 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 218.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(tert-butylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 138106415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).