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

C20H23ClN5S+ — CID 7911066

IUPAC4-(4-chlorophenyl)-2-[[(3S)-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-/m0/s1
InChIKeyLFRLUENFPWOUDF-HNNXBMFYSA-O
MW400.96 g/mol
LogP3.39
Rot. Bonds4

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

4-(4-chlorophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 7911066) has the molecular formula C20H23ClN5S+ and a molecular weight of 400.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID7911066
Molecular FormulaC20H23ClN5S+
Molecular Weight400.96 g/mol
Exact Mass400.14
IUPAC Name4-(4-chlorophenyl)-2-[[(3S)-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-/m0/s1
InChIKeyLFRLUENFPWOUDF-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[(3S)-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-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 7911066) is 4-(4-chlorophenyl)-2-[[(3S)-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-[[(3S)-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-[[(3S)-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-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is LFRLUENFPWOUDF-HNNXBMFYSA-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-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-(4-chlorophenyl)-2-[[(3S)-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-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 7911066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).