5-cyclohexyl-2H-1,2,4-triazine-3-thione

C9H13N3S — CID 24847136

IUPAC5-cyclohexyl-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(C2CCCCC2)cn[nH]1
InChIInChI=1S/C9H13N3S/c13-9-11-8(6-10-12-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12,13)
InChIKeyOJJYFOMIAOYEAH-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.58
Rot. Bonds1

About 5-cyclohexyl-2H-1,2,4-triazine-3-thione

5-cyclohexyl-2H-1,2,4-triazine-3-thione (PubChem CID 24847136) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 5-cyclohexyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-cyclohexyl-2H-1,2,4-triazine-3-thione
PubChem CID24847136
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name5-cyclohexyl-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(C2CCCCC2)cn[nH]1
InChIInChI=1S/C9H13N3S/c13-9-11-8(6-10-12-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12,13)
InChIKeyOJJYFOMIAOYEAH-UHFFFAOYSA-N
XLogP2.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.58
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 5-cyclohexyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-cyclohexyl-2H-1,2,4-triazine-3-thione (CID 24847136) is 5-cyclohexyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-cyclohexyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-cyclohexyl-2H-1,2,4-triazine-3-thione is S=c1nc(C2CCCCC2)cn[nH]1.
What is the InChIKey of 5-cyclohexyl-2H-1,2,4-triazine-3-thione?
The InChIKey is OJJYFOMIAOYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c13-9-11-8(6-10-12-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12,13).
What are the key properties of 5-cyclohexyl-2H-1,2,4-triazine-3-thione?
5-cyclohexyl-2H-1,2,4-triazine-3-thione has a molecular weight of 195.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 24847136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).