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

C25H28N8S — CID 135867820

IUPAC4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2[nH]ncc2/C=N/n2c(-c3ccccc3)nn(CN3CCN(C)CC3)c2=S)cc1
InChIInChI=1S/C25H28N8S/c1-19-8-10-20(11-9-19)23-22(16-26-28-23)17-27-33-24(21-6-4-3-5-7-21)29-32(25(33)34)18-31-14-12-30(2)13-15-31/h3-11,16-17H,12-15,18H2,1-2H3,(H,26,28)/b27-17+
InChIKeySLJKICBODNZQHL-WPWMEQJKSA-N
MW472.62 g/mol
LogP3.87
Rot. Bonds6

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

4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 135867820) has the molecular formula C25H28N8S and a molecular weight of 472.62 g/mol. Its IUPAC name is 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione
PubChem CID135867820
Molecular FormulaC25H28N8S
Molecular Weight472.62 g/mol
Exact Mass472.22
IUPAC Name4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2[nH]ncc2/C=N/n2c(-c3ccccc3)nn(CN3CCN(C)CC3)c2=S)cc1
InChIInChI=1S/C25H28N8S/c1-19-8-10-20(11-9-19)23-22(16-26-28-23)17-27-33-24(21-6-4-3-5-7-21)29-32(25(33)34)18-31-14-12-30(2)13-15-31/h3-11,16-17H,12-15,18H2,1-2H3,(H,26,28)/b27-17+
InChIKeySLJKICBODNZQHL-WPWMEQJKSA-N
XLogP3.87
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.87
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)-(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
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
4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione
CID 135867816
4-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione
CID 135867817
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione (CID 135867820) is 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione is Cc1ccc(-c2[nH]ncc2/C=N/n2c(-c3ccccc3)nn(CN3CCN(C)CC3)c2=S)cc1.
What is the InChIKey of 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is SLJKICBODNZQHL-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H28N8S/c1-19-8-10-20(11-9-19)23-22(16-26-28-23)17-27-33-24(21-6-4-3-5-7-21)29-32(25(33)34)18-31-14-12-30(2)13-15-31/h3-11,16-17H,12-15,18H2,1-2H3,(H,26,28)/b27-17+.
What are the key properties of 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione?
4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 472.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 135867820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).