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

C15H26N4S — CID 43424249

IUPAC3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCCCCC2)n1C1CCCCC1
InChIInChI=1S/C15H26N4S/c20-15-17-16-14(18-11-7-2-1-3-8-12-18)19(15)13-9-5-4-6-10-13/h13H,1-12H2,(H,17,20)
InChIKeyLWZJJJCZFWKWGQ-UHFFFAOYSA-N
MW294.47 g/mol
LogP4.22
Rot. Bonds2

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

3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 43424249) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID43424249
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCCCCC2)n1C1CCCCC1
InChIInChI=1S/C15H26N4S/c20-15-17-16-14(18-11-7-2-1-3-8-12-18)19(15)13-9-5-4-6-10-13/h13H,1-12H2,(H,17,20)
InChIKeyLWZJJJCZFWKWGQ-UHFFFAOYSA-N
XLogP4.22
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 54.22
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-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 43424249) is 3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCCCCCC2)n1C1CCCCC1.
What is the InChIKey of 3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LWZJJJCZFWKWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c20-15-17-16-14(18-11-7-2-1-3-8-12-18)19(15)13-9-5-4-6-10-13/h13H,1-12H2,(H,17,20).
What are the key properties of 3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 294.47 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).