2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione

C21H28N8S — CID 135867815

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione
SMILESCCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C21H28N8S/c1-3-7-19-25-28(16-27-12-10-26(2)11-13-27)21(30)29(19)23-15-18-14-22-24-20(18)17-8-5-4-6-9-17/h4-6,8-9,14-15H,3,7,10-13,16H2,1-2H3,(H,22,24)/b23-15+
InChIKeyILDGTUBFCWGPNI-HZHRSRAPSA-N
MW424.58 g/mol
LogP2.84
Rot. Bonds7

About 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione

2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione (PubChem CID 135867815) has the molecular formula C21H28N8S and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione
PubChem CID135867815
Molecular FormulaC21H28N8S
Molecular Weight424.58 g/mol
Exact Mass424.22
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione
SMILESCCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C21H28N8S/c1-3-7-19-25-28(16-27-12-10-26(2)11-13-27)21(30)29(19)23-15-18-14-22-24-20(18)17-8-5-4-6-9-17/h4-6,8-9,14-15H,3,7,10-13,16H2,1-2H3,(H,22,24)/b23-15+
InChIKeyILDGTUBFCWGPNI-HZHRSRAPSA-N
XLogP2.84
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione (CID 135867815) is 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione is CCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione?
The InChIKey is ILDGTUBFCWGPNI-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H28N8S/c1-3-7-19-25-28(16-27-12-10-26(2)11-13-27)21(30)29(19)23-15-18-14-22-24-20(18)17-8-5-4-6-9-17/h4-6,8-9,14-15H,3,7,10-13,16H2,1-2H3,(H,22,24)/b23-15+.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione?
2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione has a molecular weight of 424.58 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-propyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 135867815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).