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

C20H16N4S — CID 2482217

IUPAC2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
SMILESc1ccc(CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H16N4S/c1-3-9-16(10-4-1)15-25-20-23-22-19(18-13-7-8-14-21-18)24(20)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyQHHBTSZEBIZEGQ-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.62
Rot. Bonds5

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

2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine (PubChem CID 2482217) has the molecular formula C20H16N4S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
PubChem CID2482217
Molecular FormulaC20H16N4S
Molecular Weight344.44 g/mol
Exact Mass344.11
IUPAC Name2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
SMILESc1ccc(CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H16N4S/c1-3-9-16(10-4-1)15-25-20-23-22-19(18-13-7-8-14-21-18)24(20)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyQHHBTSZEBIZEGQ-UHFFFAOYSA-N
XLogP4.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine (CID 2482217) is 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine is c1ccc(CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine?
The InChIKey is QHHBTSZEBIZEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4S/c1-3-9-16(10-4-1)15-25-20-23-22-19(18-13-7-8-14-21-18)24(20)17-11-5-2-6-12-17/h1-14H,15H2.
What are the key properties of 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine?
2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine has a molecular weight of 344.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 2482217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).