4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione

C9H11N3S2 — CID 61474669

IUPAC4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1ccsc1)n1cn[nH]c1=S
InChIInChI=1S/C9H11N3S2/c1-7(4-8-2-3-14-5-8)12-6-10-11-9(12)13/h2-3,5-7H,4H2,1H3,(H,11,13)
InChIKeyCOJWDBFEKFSTEG-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.81
Rot. Bonds3

About 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione

4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 61474669) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID61474669
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1ccsc1)n1cn[nH]c1=S
InChIInChI=1S/C9H11N3S2/c1-7(4-8-2-3-14-5-8)12-6-10-11-9(12)13/h2-3,5-7H,4H2,1H3,(H,11,13)
InChIKeyCOJWDBFEKFSTEG-UHFFFAOYSA-N
XLogP2.81
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

[3-(1-thiophen-3-ylpropan-2-yl)imidazol-4-yl]methanol
CID 66150617
2-methyl-N-[[3-(1-thiophen-3-ylpropan-2-yl)imidazol-4-yl]methyl]propan-1-amine
CID 66146542
3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61474428
3-[(2R)-1-thiophen-3-ylpropan-2-yl]pteridin-4-one
CID 39818742
1-(3-propan-2-ylimidazol-4-yl)-2-thiophen-3-ylethanol
CID 66162635
3-methyl-1-thiophen-3-ylbutan-2-ol
CID 62605936
1-thiophen-3-ylbutane-2,3-diol
CID 103452838
1-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 61477345
3-(2-fluoropropyl)thiophene
CID 74766003
3-[(2S)-2,3-dimethylbutyl]thiophene
CID 130210876
4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604363
2-(furan-2-yl)-1-[(2R)-1-thiophen-3-ylpropan-2-yl]imidazole
CID 95559159

Frequently Asked Questions

What is the IUPAC name of 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione (CID 61474669) is 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione is CC(Cc1ccsc1)n1cn[nH]c1=S.
What is the InChIKey of 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is COJWDBFEKFSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-7(4-8-2-3-14-5-8)12-6-10-11-9(12)13/h2-3,5-7H,4H2,1H3,(H,11,13).
What are the key properties of 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione?
4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61474669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).