3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione

C17H23N3S — CID 2387105

IUPAC3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2C2CCCC2)cc1
InChIInChI=1S/C17H23N3S/c1-17(2,3)13-10-8-12(9-11-13)15-18-19-16(21)20(15)14-6-4-5-7-14/h8-11,14H,4-7H2,1-3H3,(H,19,21)
InChIKeyICBSLLZHARYRNM-UHFFFAOYSA-N
MW301.46 g/mol
LogP5.02
Rot. Bonds2

About 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione

3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione (PubChem CID 2387105) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
PubChem CID2387105
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2C2CCCC2)cc1
InChIInChI=1S/C17H23N3S/c1-17(2,3)13-10-8-12(9-11-13)15-18-19-16(21)20(15)14-6-4-5-7-14/h8-11,14H,4-7H2,1-3H3,(H,19,21)
InChIKeyICBSLLZHARYRNM-UHFFFAOYSA-N
XLogP5.02
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.02
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-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione (CID 2387105) is 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione is CC(C)(C)c1ccc(-c2n[nH]c(=S)n2C2CCCC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ICBSLLZHARYRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-17(2,3)13-10-8-12(9-11-13)15-18-19-16(21)20(15)14-6-4-5-7-14/h8-11,14H,4-7H2,1-3H3,(H,19,21).
What are the key properties of 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 301.46 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2387105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).