4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione

C15H28N4S — CID 43645378

IUPAC4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione
SMILESCCCCN(CCCC)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C15H28N4S/c1-3-5-11-18(12-6-4-2)14-16-17-15(20)19(14)13-9-7-8-10-13/h13H,3-12H2,1-2H3,(H,17,20)
InChIKeyBKMRTRZFAFTZLZ-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.46
Rot. Bonds8

About 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione (PubChem CID 43645378) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione
PubChem CID43645378
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione
SMILESCCCCN(CCCC)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C15H28N4S/c1-3-5-11-18(12-6-4-2)14-16-17-15(20)19(14)13-9-7-8-10-13/h13H,3-12H2,1-2H3,(H,17,20)
InChIKeyBKMRTRZFAFTZLZ-UHFFFAOYSA-N
XLogP4.46
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione (CID 43645378) is 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione is CCCCN(CCCC)c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is BKMRTRZFAFTZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-3-5-11-18(12-6-4-2)14-16-17-15(20)19(14)13-9-7-8-10-13/h13H,3-12H2,1-2H3,(H,17,20).
What are the key properties of 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 296.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(dibutylamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).