2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C24H24ClN6S+ — CID 2401875

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCN(c3cccc(Cl)c3)CC2)nc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C24H23ClN6S/c25-20-7-4-10-22(16-20)29-14-12-28(13-15-29)18-30-24(32)31(21-8-2-1-3-9-21)23(27-30)19-6-5-11-26-17-19/h1-11,16-17H,12-15,18H2/p+1
InChIKeyJWKIRKVYPQCOGB-UHFFFAOYSA-O
MW464.02 g/mol
LogP3.48
Rot. Bonds5

About 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 2401875) has the molecular formula C24H24ClN6S+ and a molecular weight of 464.02 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID2401875
Molecular FormulaC24H24ClN6S+
Molecular Weight464.02 g/mol
Exact Mass463.15
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCN(c3cccc(Cl)c3)CC2)nc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C24H23ClN6S/c25-20-7-4-10-22(16-20)29-14-12-28(13-15-29)18-30-24(32)31(21-8-2-1-3-9-21)23(27-30)19-6-5-11-26-17-19/h1-11,16-17H,12-15,18H2/p+1
InChIKeyJWKIRKVYPQCOGB-UHFFFAOYSA-O
XLogP3.48
TPSA43.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.02
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 2401876
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 6960760
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349421
1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9241905
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27366614
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid
CID 82072886
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 40686903
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 26937735
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 2401875) is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is S=c1n(C[NH+]2CCN(c3cccc(Cl)c3)CC2)nc(-c2cccnc2)n1-c1ccccc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is JWKIRKVYPQCOGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClN6S/c25-20-7-4-10-22(16-20)29-14-12-28(13-15-29)18-30-24(32)31(21-8-2-1-3-9-21)23(27-30)19-6-5-11-26-17-19/h1-11,16-17H,12-15,18H2/p+1.
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 464.02 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2401875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).