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

C21H27ClN8S — CID 135867817

IUPAC4-[(E)-[5-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C21H27ClN8S/c1-3-4-19-26-29(15-28-11-9-27(2)10-12-28)21(31)30(19)24-14-17-13-23-25-20(17)16-5-7-18(22)8-6-16/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,23,25)/b24-14+
InChIKeyHLJGXRPEOWLTCY-ZVHZXABRSA-N
MW459.02 g/mol
LogP3.50
Rot. Bonds7

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

4-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione (PubChem CID 135867817) has the molecular formula C21H27ClN8S and a molecular weight of 459.02 g/mol. Its IUPAC name is 4-[(E)-[5-(4-chlorophenyl)-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-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione
PubChem CID135867817
Molecular FormulaC21H27ClN8S
Molecular Weight459.02 g/mol
Exact Mass458.18
IUPAC Name4-[(E)-[5-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C21H27ClN8S/c1-3-4-19-26-29(15-28-11-9-27(2)10-12-28)21(31)30(19)24-14-17-13-23-25-20(17)16-5-7-18(22)8-6-16/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,23,25)/b24-14+
InChIKeyHLJGXRPEOWLTCY-ZVHZXABRSA-N
XLogP3.50
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.50
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-[(4-chlorobenzylidene)amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6890419
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
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
(3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
CID 164637534
4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4775916
4-({(E)-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene}amino)-5-(difluoromethyl)-4H-1,2,4-triazole-3-thiol
CID 135568061
4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 136699312

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(4-chlorophenyl)-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-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione (CID 135867817) is 4-[(E)-[5-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of 4-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione?
The InChIKey is HLJGXRPEOWLTCY-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H27ClN8S/c1-3-4-19-26-29(15-28-11-9-27(2)10-12-28)21(31)30(19)24-14-17-13-23-25-20(17)16-5-7-18(22)8-6-16/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,23,25)/b24-14+.
What are the key properties of 4-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione?
4-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione has a molecular weight of 459.02 g/mol, XLogP of 3.50, 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-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-5-propyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 135867817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).