3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C12H19N5S2 — CID 136935142

IUPAC3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2snnc2C(C)(C)C)n[nH]c1=S
InChIInChI=1S/C12H19N5S2/c1-7(2)6-17-10(14-15-11(17)18)8-9(12(3,4)5)13-16-19-8/h7H,6H2,1-5H3,(H,15,18)
InChIKeyPGTFXHCOFWOBAS-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.41
Rot. Bonds3

About 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136935142) has the molecular formula C12H19N5S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID136935142
Molecular FormulaC12H19N5S2
Molecular Weight297.45 g/mol
Exact Mass297.11
IUPAC Name3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2snnc2C(C)(C)C)n[nH]c1=S
InChIInChI=1S/C12H19N5S2/c1-7(2)6-17-10(14-15-11(17)18)8-9(12(3,4)5)13-16-19-8/h7H,6H2,1-5H3,(H,15,18)
InChIKeyPGTFXHCOFWOBAS-UHFFFAOYSA-N
XLogP3.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136967229
4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 136935144
3-(3-bromothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390797
3-(3-ethylthiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390842
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
3-(2-tert-butyl-4-propan-2-yl-1,3-thiazol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82434645
3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850
4-(2-methylpropyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-5-thione
CID 114909095
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 136935142) is 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(-c2snnc2C(C)(C)C)n[nH]c1=S.
What is the InChIKey of 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PGTFXHCOFWOBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S2/c1-7(2)6-17-10(14-15-11(17)18)8-9(12(3,4)5)13-16-19-8/h7H,6H2,1-5H3,(H,15,18).
What are the key properties of 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136935142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).