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

C8H13N3S — CID 12615428

IUPAC4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCCCC1
InChIInChI=1S/C8H13N3S/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,10,12)
InChIKeyQOZAIVBUQXWUHB-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.45
Rot. Bonds1

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

4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 12615428) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID12615428
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCCCC1
InChIInChI=1S/C8H13N3S/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,10,12)
InChIKeyQOZAIVBUQXWUHB-UHFFFAOYSA-N
XLogP2.45
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 955487
4-pentyl-4H-1,2,4-triazole-3-thiol
CID 3863752
4-Hexyl-2,4dihydro-3h-1,2,4-triazole-3-thione
CID 12888439
4H-1,2,4-Triazole-3-thiol, 5-amino-4-cyclohexyl-
CID 1255063
4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione
CID 131114982
4-Cyclohexyl-2-methyl-1,2,4-triazole-3-thione
CID 140418243
4-heptyl-1H-1,2,4-triazole-5-thione
CID 154330010
4-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 29064874
4-(4-methylcyclohexyl)-1H-1,2,4-triazole-5-thione
CID 29064940
4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione
CID 43424267
3-(azepan-1-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 43424280
4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
CID 43424284

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 12615428) is 4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QOZAIVBUQXWUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,10,12).
What are the key properties of 4-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 183.28 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 12615428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).