4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C15H19N3OS — CID 879174

IUPAC4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1C1CCCCC1
InChIInChI=1S/C15H19N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,17,20)
InChIKeyTUFSOGPLRUAVHM-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.02
Rot. Bonds4

About 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 879174) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID879174
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1C1CCCCC1
InChIInChI=1S/C15H19N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,17,20)
InChIKeyTUFSOGPLRUAVHM-UHFFFAOYSA-N
XLogP4.02
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 879174) is 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TUFSOGPLRUAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,17,20).
What are the key properties of 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 879174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).