4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

C22H20N4S — CID 7988668

IUPAC4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N4S/c1-17(19-10-6-3-7-11-19)27-22-25-24-21(20-12-14-23-15-13-20)26(22)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3/t17-/m1/s1
InChIKeyKOZNBYRVURSBMX-QGZVFWFLSA-N
MW372.50 g/mol
LogP5.24
Rot. Bonds6

About 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 7988668) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID7988668
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N4S/c1-17(19-10-6-3-7-11-19)27-22-25-24-21(20-12-14-23-15-13-20)26(22)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3/t17-/m1/s1
InChIKeyKOZNBYRVURSBMX-QGZVFWFLSA-N
XLogP5.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
CID 35794664
ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 52513239
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
methyl (2R)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 7988740
4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988725
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7988699
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 41118113
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
CID 2432765
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 42902980

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (CID 7988668) is 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KOZNBYRVURSBMX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20N4S/c1-17(19-10-6-3-7-11-19)27-22-25-24-21(20-12-14-23-15-13-20)26(22)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3/t17-/m1/s1.
What are the key properties of 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 372.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 7988668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).