4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione

C15H29N5S — CID 102995871

IUPAC4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione
SMILESCCN(CCCN(C)C)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H29N5S/c1-4-19(12-8-11-18(2)3)14-16-17-15(21)20(14)13-9-6-5-7-10-13/h13H,4-12H2,1-3H3,(H,17,21)
InChIKeyQSKRBSZAUKENIU-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.22
Rot. Bonds7

About 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 102995871) has the molecular formula C15H29N5S and a molecular weight of 311.50 g/mol. Its IUPAC name is 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione
PubChem CID102995871
Molecular FormulaC15H29N5S
Molecular Weight311.50 g/mol
Exact Mass311.21
IUPAC Name4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione
SMILESCCN(CCCN(C)C)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H29N5S/c1-4-19(12-8-11-18(2)3)14-16-17-15(21)20(14)13-9-6-5-7-10-13/h13H,4-12H2,1-3H3,(H,17,21)
InChIKeyQSKRBSZAUKENIU-UHFFFAOYSA-N
XLogP3.22
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione (CID 102995871) is 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione is CCN(CCCN(C)C)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QSKRBSZAUKENIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S/c1-4-19(12-8-11-18(2)3)14-16-17-15(21)20(14)13-9-6-5-7-10-13/h13H,4-12H2,1-3H3,(H,17,21).
What are the key properties of 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 311.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102995871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).