4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate

C12H24N4S — CID 29073214

IUPAC4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate
SMILESCCCc1nnc([S-])n1CCC[NH+](CC)CC
InChIInChI=1S/C12H24N4S/c1-4-8-11-13-14-12(17)16(11)10-7-9-15(5-2)6-3/h4-10H2,1-3H3,(H,14,17)
InChIKeyGWWZRTYOOAYPEI-UHFFFAOYSA-N
MW256.42 g/mol
LogP0.45
Rot. Bonds8

About 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate

4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate (PubChem CID 29073214) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Name4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate
PubChem CID29073214
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate
SMILESCCCc1nnc([S-])n1CCC[NH+](CC)CC
InChIInChI=1S/C12H24N4S/c1-4-8-11-13-14-12(17)16(11)10-7-9-15(5-2)6-3/h4-10H2,1-3H3,(H,14,17)
InChIKeyGWWZRTYOOAYPEI-UHFFFAOYSA-N
XLogP0.45
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate?
The IUPAC name of 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate (CID 29073214) is 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate.
What is the SMILES notation for 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate?
The canonical SMILES for 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate is CCCc1nnc([S-])n1CCC[NH+](CC)CC.
What is the InChIKey of 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate?
The InChIKey is GWWZRTYOOAYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-4-8-11-13-14-12(17)16(11)10-7-9-15(5-2)6-3/h4-10H2,1-3H3,(H,14,17).
What are the key properties of 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate?
4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate has a molecular weight of 256.42 g/mol, XLogP of 0.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 29073214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).