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

C13H20N4S2 — CID 82438369

IUPAC3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C13H20N4S2/c1-7(2)11-14-9(13(3,4)5)8(19-11)10-15-16-12(18)17(10)6/h7H,1-6H3,(H,16,18)
InChIKeyIJKJUEXRIVBXKY-UHFFFAOYSA-N
MW296.47 g/mol
LogP4.02
Rot. Bonds2

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

3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82438369) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82438369
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C13H20N4S2/c1-7(2)11-14-9(13(3,4)5)8(19-11)10-15-16-12(18)17(10)6/h7H,1-6H3,(H,16,18)
InChIKeyIJKJUEXRIVBXKY-UHFFFAOYSA-N
XLogP4.02
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 54.02
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-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 82438369) is 3-(4-tert-butyl-2-propan-2-yl-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-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is CC(C)c1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1.
What is the InChIKey of 3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IJKJUEXRIVBXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-7(2)11-14-9(13(3,4)5)8(19-11)10-15-16-12(18)17(10)6/h7H,1-6H3,(H,16,18).
What are the key properties of 3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 296.47 g/mol, XLogP of 4.02, 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-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82438369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).