4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione

C11H17N3S — CID 24715416

IUPAC4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1C1CCCCC1
InChIInChI=1S/C11H17N3S/c15-11-13-12-10(8-6-7-8)14(11)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,13,15)
InChIKeyUODISBGMLIDWNJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.32
Rot. Bonds2

About 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 24715416) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID24715416
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1C1CCCCC1
InChIInChI=1S/C11H17N3S/c15-11-13-12-10(8-6-7-8)14(11)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,13,15)
InChIKeyUODISBGMLIDWNJ-UHFFFAOYSA-N
XLogP3.32
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 24715416) is 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UODISBGMLIDWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c15-11-13-12-10(8-6-7-8)14(11)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,13,15).
What are the key properties of 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 223.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 24715416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).