4-propan-2-yl-1H-1,2,4-triazole-5-thione

C5H9N3S — CID 3856246

IUPAC4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1cn[nH]c1=S
InChIInChI=1S/C5H9N3S/c1-4(2)8-3-6-7-5(8)9/h3-4H,1-2H3,(H,7,9)
InChIKeyQRJRIWMZIAJIDG-UHFFFAOYSA-N
MW143.22 g/mol
LogP1.52
Rot. Bonds1

About 4-propan-2-yl-1H-1,2,4-triazole-5-thione

4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 3856246) has the molecular formula C5H9N3S and a molecular weight of 143.22 g/mol. Its IUPAC name is 4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID3856246
Molecular FormulaC5H9N3S
Molecular Weight143.22 g/mol
Exact Mass143.05
IUPAC Name4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1cn[nH]c1=S
InChIInChI=1S/C5H9N3S/c1-4(2)8-3-6-7-5(8)9/h3-4H,1-2H3,(H,7,9)
InChIKeyQRJRIWMZIAJIDG-UHFFFAOYSA-N
XLogP1.52
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-4H-1,2,4-triazole-3-thiol
CID 2804858
4-Ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3546562
5-amino-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 7175984
4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 16227311
5-methyl-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 17060530
4-pentyl-4H-1,2,4-triazole-3-thiol
CID 3863752
4-Butyl-5-imino-1,2,4-triazolidine-3-thione
CID 3003877
5-amino-4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 25585106
4-(3-(dimethylamino)propyl)-4H-1,2,4-triazole-3-thiol hydrochloride
CID 155858584
4-[3-(dimethylamino)propyl]-4H-1,2,4-triazole-3-thiol
CID 29064890
4-(4,4,4-trifluorobutan-2-yl)-1H-1,2,4-triazole-5-thione
CID 105925831
3-amino-4-(4,4,4-trifluorobutan-2-yl)-1H-1,2,4-triazole-5-thione
CID 105926565

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 3856246) is 4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1cn[nH]c1=S.
What is the InChIKey of 4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QRJRIWMZIAJIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c1-4(2)8-3-6-7-5(8)9/h3-4H,1-2H3,(H,7,9).
What are the key properties of 4-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 143.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3856246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).