4-propyl-1H-1,2,4-triazole-5-thione

C5H9N3S — CID 12888437

IUPAC4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1cn[nH]c1=S
InChIInChI=1S/C5H9N3S/c1-2-3-8-4-6-7-5(8)9/h4H,2-3H2,1H3,(H,7,9)
InChIKeyCCHHCDJJRLONST-UHFFFAOYSA-N
MW143.22 g/mol
LogP1.35
Rot. Bonds2

About 4-propyl-1H-1,2,4-triazole-5-thione

4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 12888437) has the molecular formula C5H9N3S and a molecular weight of 143.22 g/mol. Its IUPAC name is 4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID12888437
Molecular FormulaC5H9N3S
Molecular Weight143.22 g/mol
Exact Mass143.05
IUPAC Name4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1cn[nH]c1=S
InChIInChI=1S/C5H9N3S/c1-2-3-8-4-6-7-5(8)9/h4H,2-3H2,1H3,(H,7,9)
InChIKeyCCHHCDJJRLONST-UHFFFAOYSA-N
XLogP1.35
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-4H-1,2,4-triazole-3-thiol
CID 2804858
2,4-Dihydro-4-(3-methoxypropyl)-3H-1,2,4-triazole-3-thione
CID 3748810
4-Ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3546562
4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 3856246
5-amino-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 7175984
4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 16227311
4-pentyl-4H-1,2,4-triazole-3-thiol
CID 3863752
4-Butyl-5-imino-1,2,4-triazolidine-3-thione
CID 3003877
4-(2-fluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 130504376
4-(3-(dimethylamino)propyl)-4H-1,2,4-triazole-3-thiol hydrochloride
CID 155858584
4-Hexyl-2,4dihydro-3h-1,2,4-triazole-3-thione
CID 12888439
4-[3-(dimethylamino)propyl]-4H-1,2,4-triazole-3-thiol
CID 29064890

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propyl-1H-1,2,4-triazole-5-thione (CID 12888437) is 4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propyl-1H-1,2,4-triazole-5-thione is CCCn1cn[nH]c1=S.
What is the InChIKey of 4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CCHHCDJJRLONST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c1-2-3-8-4-6-7-5(8)9/h4H,2-3H2,1H3,(H,7,9).
What are the key properties of 4-propyl-1H-1,2,4-triazole-5-thione?
4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 143.22 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 12888437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).