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

C22H30N8S — CID 135867816

IUPAC4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione
SMILESCCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1cn[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C22H30N8S/c1-4-5-20-26-29(16-28-12-10-27(3)11-13-28)22(31)30(20)24-15-19-14-23-25-21(19)18-8-6-17(2)7-9-18/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,23,25)/b24-15+
InChIKeyUDKKBJYQBOTWLN-BUVRLJJBSA-N
MW438.61 g/mol
LogP3.15
Rot. Bonds7

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

4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione (PubChem CID 135867816) has the molecular formula C22H30N8S and a molecular weight of 438.61 g/mol. Its IUPAC name is 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-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-propyl-1,2,4-triazole-3-thione
PubChem CID135867816
Molecular FormulaC22H30N8S
Molecular Weight438.61 g/mol
Exact Mass438.23
IUPAC Name4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione
SMILESCCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1cn[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C22H30N8S/c1-4-5-20-26-29(16-28-12-10-27(3)11-13-28)22(31)30(20)24-15-19-14-23-25-21(19)18-8-6-17(2)7-9-18/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,23,25)/b24-15+
InChIKeyUDKKBJYQBOTWLN-BUVRLJJBSA-N
XLogP3.15
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.15
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 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-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-propyl-1,2,4-triazole-3-thione (CID 135867816) is 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-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-propyl-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-propyl-1,2,4-triazole-3-thione is CCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1cn[nH]c1-c1ccc(C)cc1.
What is the InChIKey of 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione?
The InChIKey is UDKKBJYQBOTWLN-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H30N8S/c1-4-5-20-26-29(16-28-12-10-27(3)11-13-28)22(31)30(20)24-15-19-14-23-25-21(19)18-8-6-17(2)7-9-18/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,23,25)/b24-15+.
What are the key properties of 4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione?
4-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione has a molecular weight of 438.61 g/mol, XLogP of 3.15, 7 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-propyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 135867816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).