4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine

C21H18N4S — CID 4596790

IUPAC4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
SMILESc1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H18N4S/c1-3-7-17(8-4-1)15-25-20(19-11-13-22-14-12-19)23-24-21(25)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyAKOFQMJEZDCRRJ-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.68
Rot. Bonds6

About 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine

4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine (PubChem CID 4596790) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
PubChem CID4596790
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
SMILESc1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H18N4S/c1-3-7-17(8-4-1)15-25-20(19-11-13-22-14-12-19)23-24-21(25)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyAKOFQMJEZDCRRJ-UHFFFAOYSA-N
XLogP4.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
CID 35794664
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988725
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 24718336
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine (CID 4596790) is 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine is c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine?
The InChIKey is AKOFQMJEZDCRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4S/c1-3-7-17(8-4-1)15-25-20(19-11-13-22-14-12-19)23-24-21(25)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of 4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine?
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine has a molecular weight of 358.47 g/mol, XLogP of 4.68, 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-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 4596790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).