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

C24H26N8S — CID 135867819

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione
SMILESCN1CCN(Cn2nc(-c3ccccc3)n(/N=C/c3cn[nH]c3-c3ccccc3)c2=S)CC1
InChIInChI=1S/C24H26N8S/c1-29-12-14-30(15-13-29)18-31-24(33)32(23(28-31)20-10-6-3-7-11-20)26-17-21-16-25-27-22(21)19-8-4-2-5-9-19/h2-11,16-17H,12-15,18H2,1H3,(H,25,27)/b26-17+
InChIKeyNUNHURIXEPUHGX-YZSQISJMSA-N
MW458.60 g/mol
LogP3.56
Rot. Bonds6

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

2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione (PubChem CID 135867819) has the molecular formula C24H26N8S and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione
PubChem CID135867819
Molecular FormulaC24H26N8S
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione
SMILESCN1CCN(Cn2nc(-c3ccccc3)n(/N=C/c3cn[nH]c3-c3ccccc3)c2=S)CC1
InChIInChI=1S/C24H26N8S/c1-29-12-14-30(15-13-29)18-31-24(33)32(23(28-31)20-10-6-3-7-11-20)26-17-21-16-25-27-22(21)19-8-4-2-5-9-19/h2-11,16-17H,12-15,18H2,1H3,(H,25,27)/b26-17+
InChIKeyNUNHURIXEPUHGX-YZSQISJMSA-N
XLogP3.56
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.56
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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Related Compounds

4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6891709
4-{[(E)-(2-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860708
4-{[(E)-(3-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860791
(2S)-1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine
CID 16192301
4-{[(E)-phenylmethylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860734
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine
CID 2812415
1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 2812416
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 45227559
5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione
CID 135867798
5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 135867799
2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione
CID 135867801
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione (CID 135867819) is 2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione is CN1CCN(Cn2nc(-c3ccccc3)n(/N=C/c3cn[nH]c3-c3ccccc3)c2=S)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione?
The InChIKey is NUNHURIXEPUHGX-YZSQISJMSA-N. The full InChI is InChI=1S/C24H26N8S/c1-29-12-14-30(15-13-29)18-31-24(33)32(23(28-31)20-10-6-3-7-11-20)26-17-21-16-25-27-22(21)19-8-4-2-5-9-19/h2-11,16-17H,12-15,18H2,1H3,(H,25,27)/b26-17+.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione?
2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione has a molecular weight of 458.60 g/mol, XLogP of 3.56, 6 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]-5-phenyl-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione is sourced from PubChem (CID 135867819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).