2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C21H16Cl2N4S — CID 45479176

IUPAC2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C21H16Cl2N4S/c22-17-10-9-16(12-18(17)23)14-28-21-26-25-20(19-8-4-5-11-24-19)27(21)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeySZFIMNUBPGVDNN-UHFFFAOYSA-N
MW427.36 g/mol
LogP5.99
Rot. Bonds6

About 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 45479176) has the molecular formula C21H16Cl2N4S and a molecular weight of 427.36 g/mol. Its IUPAC name is 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID45479176
Molecular FormulaC21H16Cl2N4S
Molecular Weight427.36 g/mol
Exact Mass426.05
IUPAC Name2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C21H16Cl2N4S/c22-17-10-9-16(12-18(17)23)14-28-21-26-25-20(19-8-4-5-11-24-19)27(21)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeySZFIMNUBPGVDNN-UHFFFAOYSA-N
XLogP5.99
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 45479176) is 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is SZFIMNUBPGVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4S/c22-17-10-9-16(12-18(17)23)14-28-21-26-25-20(19-8-4-5-11-24-19)27(21)13-15-6-2-1-3-7-15/h1-12H,13-14H2.
What are the key properties of 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 427.36 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 45479176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).