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

C20H26N8S — CID 135867799

IUPAC5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2[nH]ncc2/C=N/n2c(C)nn(CN3CCN(C)CC3)c2=S)cc1
InChIInChI=1S/C20H26N8S/c1-15-4-6-17(7-5-15)19-18(12-21-23-19)13-22-28-16(2)24-27(20(28)29)14-26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,21,23)/b22-13+
InChIKeyUWXUQFHKJFNIPA-LPYMAVHISA-N
MW410.55 g/mol
LogP2.51
Rot. Bonds5

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

5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 135867799) has the molecular formula C20H26N8S and a molecular weight of 410.55 g/mol. Its IUPAC name is 5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID135867799
Molecular FormulaC20H26N8S
Molecular Weight410.55 g/mol
Exact Mass410.20
IUPAC Name5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2[nH]ncc2/C=N/n2c(C)nn(CN3CCN(C)CC3)c2=S)cc1
InChIInChI=1S/C20H26N8S/c1-15-4-6-17(7-5-15)19-18(12-21-23-19)13-22-28-16(2)24-27(20(28)29)14-26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,21,23)/b22-13+
InChIKeyUWXUQFHKJFNIPA-LPYMAVHISA-N
XLogP2.51
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.51
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

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
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
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
4-{[(3-phenyl-1H-pyrazol-4-yl)methylene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 137314426
1-{2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-4-methylpiperazine
CID 1487742
5-Ethyl-4-((3-(4-fluorophenyl)-1h-pyrazol-4-yl)methyleneamino)-4h-1,2,4-triazole-3-thiol
CID 155295822
1-methyl-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine
CID 2812588
3-Cyclopropyl-1-methyl-4-{1-[(3-phenyl-1H-pyrazol-4-YL)methyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 124077933

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 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) is 5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is Cc1ccc(-c2[nH]ncc2/C=N/n2c(C)nn(CN3CCN(C)CC3)c2=S)cc1.
What is the InChIKey of 5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is UWXUQFHKJFNIPA-LPYMAVHISA-N. The full InChI is InChI=1S/C20H26N8S/c1-15-4-6-17(7-5-15)19-18(12-21-23-19)13-22-28-16(2)24-27(20(28)29)14-26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,21,23)/b22-13+.
What are the key properties of 5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 410.55 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 135867799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).