5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

C25H38N4S — CID 2376136

IUPAC5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCCC[C@H]1n1c(-c2ccc(C(C)(C)C)cc2)nn(CN2CCCCC2)c1=S
InChIInChI=1S/C25H38N4S/c1-19-10-6-7-11-22(19)29-23(20-12-14-21(15-13-20)25(2,3)4)26-28(24(29)30)18-27-16-8-5-9-17-27/h12-15,19,22H,5-11,16-18H2,1-4H3/t19-,22-/m1/s1
InChIKeyCOXAQTAYYXUWOZ-DENIHFKCSA-N
MW426.67 g/mol
LogP6.57
Rot. Bonds4

About 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 2376136) has the molecular formula C25H38N4S and a molecular weight of 426.67 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID2376136
Molecular FormulaC25H38N4S
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Name5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCCC[C@H]1n1c(-c2ccc(C(C)(C)C)cc2)nn(CN2CCCCC2)c1=S
InChIInChI=1S/C25H38N4S/c1-19-10-6-7-11-22(19)29-23(20-12-14-21(15-13-20)25(2,3)4)26-28(24(29)30)18-27-16-8-5-9-17-27/h12-15,19,22H,5-11,16-18H2,1-4H3/t19-,22-/m1/s1
InChIKeyCOXAQTAYYXUWOZ-DENIHFKCSA-N
XLogP6.57
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 2376136) is 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is C[C@@H]1CCCC[C@H]1n1c(-c2ccc(C(C)(C)C)cc2)nn(CN2CCCCC2)c1=S.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is COXAQTAYYXUWOZ-DENIHFKCSA-N. The full InChI is InChI=1S/C25H38N4S/c1-19-10-6-7-11-22(19)29-23(20-12-14-21(15-13-20)25(2,3)4)26-28(24(29)30)18-27-16-8-5-9-17-27/h12-15,19,22H,5-11,16-18H2,1-4H3/t19-,22-/m1/s1.
What are the key properties of 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 426.67 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2376136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).