3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C12H18N4S2 — CID 82438308

IUPAC3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C12H18N4S2/c1-6-7-13-9(12(2,3)4)8(18-7)10-14-15-11(17)16(10)5/h6H2,1-5H3,(H,15,17)
InChIKeyLGIDQLZKZYNYSB-UHFFFAOYSA-N
MW282.44 g/mol
LogP3.46
Rot. Bonds2

About 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82438308) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82438308
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C12H18N4S2/c1-6-7-13-9(12(2,3)4)8(18-7)10-14-15-11(17)16(10)5/h6H2,1-5H3,(H,15,17)
InChIKeyLGIDQLZKZYNYSB-UHFFFAOYSA-N
XLogP3.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82439622
3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438369
3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436982
3-(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436172
3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82425546
3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136967229
4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82425550
3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82430286
3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436703
4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431368
3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 4775445
3-(2-tert-butyl-4-propan-2-yl-1,3-thiazol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82434645

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 82438308) is 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is CCc1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1.
What is the InChIKey of 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LGIDQLZKZYNYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-6-7-13-9(12(2,3)4)8(18-7)10-14-15-11(17)16(10)5/h6H2,1-5H3,(H,15,17).
What are the key properties of 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82438308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).