3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C11H17N3S — CID 2060442

IUPAC3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C11H17N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H,13,15)
InChIKeyBCLVTKWIMAUZQF-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.17
Rot. Bonds3

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

3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2060442) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2060442
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C11H17N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H,13,15)
InChIKeyBCLVTKWIMAUZQF-UHFFFAOYSA-N
XLogP3.17
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2060442) is 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(C2CCCCC2)n[nH]c1=S.
What is the InChIKey of 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BCLVTKWIMAUZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H,13,15).
What are the key properties of 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 223.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2060442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).