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

C20H23ClN5S+ — CID 7911064

IUPAC4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCC[NH+](Cn2nc(-c3ccncc3)n(-c3ccc(Cl)cc3)c2=S)C1
InChIInChI=1S/C20H22ClN5S/c1-15-3-2-12-24(13-15)14-25-20(27)26(18-6-4-17(21)5-7-18)19(23-25)16-8-10-22-11-9-16/h4-11,15H,2-3,12-14H2,1H3/p+1/t15-/m1/s1
InChIKeyLFRLUENFPWOUDF-OAHLLOKOSA-O
MW400.96 g/mol
LogP3.39
Rot. Bonds4

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

4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 7911064) has the molecular formula C20H23ClN5S+ and a molecular weight of 400.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID7911064
Molecular FormulaC20H23ClN5S+
Molecular Weight400.96 g/mol
Exact Mass400.14
IUPAC Name4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCC[NH+](Cn2nc(-c3ccncc3)n(-c3ccc(Cl)cc3)c2=S)C1
InChIInChI=1S/C20H22ClN5S/c1-15-3-2-12-24(13-15)14-25-20(27)26(18-6-4-17(21)5-7-18)19(23-25)16-8-10-22-11-9-16/h4-11,15H,2-3,12-14H2,1H3/p+1/t15-/m1/s1
InChIKeyLFRLUENFPWOUDF-OAHLLOKOSA-O
XLogP3.39
TPSA40.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 7911066
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
4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479894
4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 25347826
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9172279
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17466267
3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2479943
4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14783996
2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193381

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 7911064) is 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is C[C@@H]1CCC[NH+](Cn2nc(-c3ccncc3)n(-c3ccc(Cl)cc3)c2=S)C1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is LFRLUENFPWOUDF-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H22ClN5S/c1-15-3-2-12-24(13-15)14-25-20(27)26(18-6-4-17(21)5-7-18)19(23-25)16-8-10-22-11-9-16/h4-11,15H,2-3,12-14H2,1H3/p+1/t15-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 400.96 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 7911064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).