5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione

C15H23N7S — CID 18167670

IUPAC5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1nc(=S)n(CN2CCN(c3cnccn3)CC2)[nH]1
InChIInChI=1S/C15H23N7S/c1-15(2,3)13-18-14(23)22(19-13)11-20-6-8-21(9-7-20)12-10-16-4-5-17-12/h4-5,10H,6-9,11H2,1-3H3,(H,18,19,23)
InChIKeyDVUPYQZPBSXQEN-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.81
Rot. Bonds3

About 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione

5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 18167670) has the molecular formula C15H23N7S and a molecular weight of 333.46 g/mol. Its IUPAC name is 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
PubChem CID18167670
Molecular FormulaC15H23N7S
Molecular Weight333.46 g/mol
Exact Mass333.17
IUPAC Name5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1nc(=S)n(CN2CCN(c3cnccn3)CC2)[nH]1
InChIInChI=1S/C15H23N7S/c1-15(2,3)13-18-14(23)22(19-13)11-20-6-8-21(9-7-20)12-10-16-4-5-17-12/h4-5,10H,6-9,11H2,1-3H3,(H,18,19,23)
InChIKeyDVUPYQZPBSXQEN-UHFFFAOYSA-N
XLogP1.81
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione (CID 18167670) is 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione is CC(C)(C)c1nc(=S)n(CN2CCN(c3cnccn3)CC2)[nH]1.
What is the InChIKey of 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is DVUPYQZPBSXQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7S/c1-15(2,3)13-18-14(23)22(19-13)11-20-6-8-21(9-7-20)12-10-16-4-5-17-12/h4-5,10H,6-9,11H2,1-3H3,(H,18,19,23).
What are the key properties of 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 333.46 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 18167670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).