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

C13H20N4S2 — CID 82433556

IUPAC4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)n1c(-c2sc(C)nc2C(C)C)n[nH]c1=S
InChIInChI=1S/C13H20N4S2/c1-6-8(4)17-12(15-16-13(17)18)11-10(7(2)3)14-9(5)19-11/h7-8H,6H2,1-5H3,(H,16,18)
InChIKeyZOYBZDFQSVFGSH-UHFFFAOYSA-N
MW296.47 g/mol
LogP4.47
Rot. Bonds4

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

4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 82433556) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID82433556
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)n1c(-c2sc(C)nc2C(C)C)n[nH]c1=S
InChIInChI=1S/C13H20N4S2/c1-6-8(4)17-12(15-16-13(17)18)11-10(7(2)3)14-9(5)19-11/h7-8H,6H2,1-5H3,(H,16,18)
InChIKeyZOYBZDFQSVFGSH-UHFFFAOYSA-N
XLogP4.47
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82425550
3-(2-tert-butyl-4-propan-2-yl-1,3-thiazol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82434645
4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 82452087
3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82425546
3-[2-(dimethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82435554
3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82427344
3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390154
N-ethyl-4-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
CID 82433569
4-ethyl-3-(2-methyl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431238
4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431368
5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82434754
4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 64644003

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 82433556) is 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is CCC(C)n1c(-c2sc(C)nc2C(C)C)n[nH]c1=S.
What is the InChIKey of 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZOYBZDFQSVFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-6-8(4)17-12(15-16-13(17)18)11-10(7(2)3)14-9(5)19-11/h7-8H,6H2,1-5H3,(H,16,18).
What are the key properties of 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 296.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82433556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).