3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

C24H26N6O2S2 — CID 17023561

IUPAC3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(C4CCCN(S(=O)(=O)c5ccccc5)C4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C24H26N6O2S2/c1-18-9-11-19(12-10-18)15-28-17-21(14-25-28)30-23(26-27-24(30)33)20-6-5-13-29(16-20)34(31,32)22-7-3-2-4-8-22/h2-4,7-12,14,17,20H,5-6,13,15-16H2,1H3,(H,27,33)
InChIKeyYIHKMSRAVYRZFS-UHFFFAOYSA-N
MW494.65 g/mol
LogP4.05
Rot. Bonds6

About 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17023561) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID17023561
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(C4CCCN(S(=O)(=O)c5ccccc5)C4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C24H26N6O2S2/c1-18-9-11-19(12-10-18)15-28-17-21(14-25-28)30-23(26-27-24(30)33)20-6-5-13-29(16-20)34(31,32)22-7-3-2-4-8-22/h2-4,7-12,14,17,20H,5-6,13,15-16H2,1H3,(H,27,33)
InChIKeyYIHKMSRAVYRZFS-UHFFFAOYSA-N
XLogP4.05
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione
CID 4777273
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27518341
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 27520979
4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 19583984
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 26009926
6-[1-(benzenesulfonyl)piperidin-3-yl]-1H-pyrazolo[5,4-b]pyridine
CID 110118652
4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 19583967
3-[[2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]imidazol-1-yl]methyl]pyridine
CID 97268302
4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 51392425

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 17023561) is 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2cc(-n3c(C4CCCN(S(=O)(=O)c5ccccc5)C4)n[nH]c3=S)cn2)cc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YIHKMSRAVYRZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-18-9-11-19(12-10-18)15-28-17-21(14-25-28)30-23(26-27-24(30)33)20-6-5-13-29(16-20)34(31,32)22-7-3-2-4-8-22/h2-4,7-12,14,17,20H,5-6,13,15-16H2,1H3,(H,27,33).
What are the key properties of 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 494.65 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17023561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).