4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C16H21N3S — CID 63546539

IUPAC4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCC1CCCCC1n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H21N3S/c1-2-12-8-6-7-11-14(12)19-15(17-18-16(19)20)13-9-4-3-5-10-13/h3-5,9-10,12,14H,2,6-8,11H2,1H3,(H,18,20)
InChIKeyGIOURJPROAJNLW-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.75
Rot. Bonds3

About 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 63546539) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID63546539
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCC1CCCCC1n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H21N3S/c1-2-12-8-6-7-11-14(12)19-15(17-18-16(19)20)13-9-4-3-5-10-13/h3-5,9-10,12,14H,2,6-8,11H2,1H3,(H,18,20)
InChIKeyGIOURJPROAJNLW-UHFFFAOYSA-N
XLogP4.75
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.75
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 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 63546539) is 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione is CCC1CCCCC1n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GIOURJPROAJNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-12-8-6-7-11-14(12)19-15(17-18-16(19)20)13-9-4-3-5-10-13/h3-5,9-10,12,14H,2,6-8,11H2,1H3,(H,18,20).
What are the key properties of 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 287.43 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63546539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).