3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C14H24N4S — CID 43424280

IUPAC3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCCCC2)n1C1CCCCC1
InChIInChI=1S/C14H24N4S/c19-14-16-15-13(17-10-6-1-2-7-11-17)18(14)12-8-4-3-5-9-12/h12H,1-11H2,(H,16,19)
InChIKeyNYCYUBFIMKLPEA-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.83
Rot. Bonds2

About 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione

3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 43424280) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID43424280
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCCCC2)n1C1CCCCC1
InChIInChI=1S/C14H24N4S/c19-14-16-15-13(17-10-6-1-2-7-11-17)18(14)12-8-4-3-5-9-12/h12H,1-11H2,(H,16,19)
InChIKeyNYCYUBFIMKLPEA-UHFFFAOYSA-N
XLogP3.83
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.83
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 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 43424280) is 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCCCCC2)n1C1CCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NYCYUBFIMKLPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c19-14-16-15-13(17-10-6-1-2-7-11-17)18(14)12-8-4-3-5-9-12/h12H,1-11H2,(H,16,19).
What are the key properties of 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 280.44 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).