3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C10H14N4S3 — CID 82423261

IUPAC3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCSCc1ncc(-c2n[nH]c(=S)n2C(C)C)s1
InChIInChI=1S/C10H14N4S3/c1-6(2)14-9(12-13-10(14)15)7-4-11-8(17-7)5-16-3/h4,6H,5H2,1-3H3,(H,13,15)
InChIKeyVNPAVOFOFYZIHJ-UHFFFAOYSA-N
MW286.45 g/mol
LogP3.51
Rot. Bonds4

About 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 82423261) has the molecular formula C10H14N4S3 and a molecular weight of 286.45 g/mol. Its IUPAC name is 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID82423261
Molecular FormulaC10H14N4S3
Molecular Weight286.45 g/mol
Exact Mass286.04
IUPAC Name3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCSCc1ncc(-c2n[nH]c(=S)n2C(C)C)s1
InChIInChI=1S/C10H14N4S3/c1-6(2)14-9(12-13-10(14)15)7-4-11-8(17-7)5-16-3/h4,6H,5H2,1-3H3,(H,13,15)
InChIKeyVNPAVOFOFYZIHJ-UHFFFAOYSA-N
XLogP3.51
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82423513
3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390154
3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82425546
3-(1-benzothiophen-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390129
3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390160
3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 104639086
3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82427344
4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82423562
3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436703
1-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine
CID 62693439
3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115389996
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-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 82423261) is 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CSCc1ncc(-c2n[nH]c(=S)n2C(C)C)s1.
What is the InChIKey of 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VNPAVOFOFYZIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S3/c1-6(2)14-9(12-13-10(14)15)7-4-11-8(17-7)5-16-3/h4,6H,5H2,1-3H3,(H,13,15).
What are the key properties of 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 286.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82423261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).