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

C14H17N3S — CID 2453572

IUPAC3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1nc(C2CCCCC2)n(-c2ccccc2)[nH]1
InChIInChI=1S/C14H17N3S/c18-14-15-13(11-7-3-1-4-8-11)17(16-14)12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,16,18)
InChIKeyXIDXXCBXINLAOT-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.98
Rot. Bonds2

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

3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2453572) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2453572
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1nc(C2CCCCC2)n(-c2ccccc2)[nH]1
InChIInChI=1S/C14H17N3S/c18-14-15-13(11-7-3-1-4-8-11)17(16-14)12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,16,18)
InChIKeyXIDXXCBXINLAOT-UHFFFAOYSA-N
XLogP3.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.98
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 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione (CID 2453572) is 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione is S=c1nc(C2CCCCC2)n(-c2ccccc2)[nH]1.
What is the InChIKey of 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XIDXXCBXINLAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c18-14-15-13(11-7-3-1-4-8-11)17(16-14)12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,16,18).
What are the key properties of 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 259.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2453572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).