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

C12H18N4S2 — CID 82425550

IUPAC4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(C)c(-c2n[nH]c(=S)n2C(C)CC)s1
InChIInChI=1S/C12H18N4S2/c1-5-7(3)16-11(14-15-12(16)17)10-8(4)13-9(6-2)18-10/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyQQLXEWWWWQROGM-UHFFFAOYSA-N
MW282.44 g/mol
LogP3.91
Rot. Bonds4

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

4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 82425550) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID82425550
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(C)c(-c2n[nH]c(=S)n2C(C)CC)s1
InChIInChI=1S/C12H18N4S2/c1-5-7(3)16-11(14-15-12(16)17)10-8(4)13-9(6-2)18-10/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyQQLXEWWWWQROGM-UHFFFAOYSA-N
XLogP3.91
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82425546
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
3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82427344
4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 82452087
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 82425765
3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438308
4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 64644003
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 82425564
4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82432313
3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64573015
3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82423261
3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390154

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 82425550) is 4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is CCc1nc(C)c(-c2n[nH]c(=S)n2C(C)CC)s1.
What is the InChIKey of 4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QQLXEWWWWQROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-5-7(3)16-11(14-15-12(16)17)10-8(4)13-9(6-2)18-10/h7H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 282.44 g/mol, XLogP of 3.91, 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-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82425550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).