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

C11H16N4S2 — CID 82425546

IUPAC3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(C)c(-c2n[nH]c(=S)n2C(C)C)s1
InChIInChI=1S/C11H16N4S2/c1-5-8-12-7(4)9(17-8)10-13-14-11(16)15(10)6(2)3/h6H,5H2,1-4H3,(H,14,16)
InChIKeyPAFOWPYWYRRUGU-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.52
Rot. Bonds3

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

3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 82425546) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID82425546
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(C)c(-c2n[nH]c(=S)n2C(C)C)s1
InChIInChI=1S/C11H16N4S2/c1-5-8-12-7(4)9(17-8)10-13-14-11(16)15(10)6(2)3/h6H,5H2,1-4H3,(H,14,16)
InChIKeyPAFOWPYWYRRUGU-UHFFFAOYSA-N
XLogP3.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.52
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-(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
3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82423261
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-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-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82423513
3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390133
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
3-(1-benzothiophen-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390129
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 82425546) is 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CCc1nc(C)c(-c2n[nH]c(=S)n2C(C)C)s1.
What is the InChIKey of 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PAFOWPYWYRRUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-5-8-12-7(4)9(17-8)10-13-14-11(16)15(10)6(2)3/h6H,5H2,1-4H3,(H,14,16).
What are the key properties of 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82425546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).