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

C20H22FN5S — CID 25347826

IUPAC4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCCN(Cn2nc(-c3ccncc3)n(-c3ccc(F)cc3)c2=S)C1
InChIInChI=1S/C20H22FN5S/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/t15-/m1/s1
InChIKeyGDGHUGLMABQKKT-OAHLLOKOSA-N
MW383.50 g/mol
LogP4.29
Rot. Bonds4

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

4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 25347826) has the molecular formula C20H22FN5S and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID25347826
Molecular FormulaC20H22FN5S
Molecular Weight383.50 g/mol
Exact Mass383.16
IUPAC Name4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCCN(Cn2nc(-c3ccncc3)n(-c3ccc(F)cc3)c2=S)C1
InChIInChI=1S/C20H22FN5S/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/t15-/m1/s1
InChIKeyGDGHUGLMABQKKT-OAHLLOKOSA-N
XLogP4.29
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 25347826) is 4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is C[C@@H]1CCCN(Cn2nc(-c3ccncc3)n(-c3ccc(F)cc3)c2=S)C1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is GDGHUGLMABQKKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22FN5S/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/t15-/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 383.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 25347826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).