4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine

C20H15BrN4S — CID 1410239

IUPAC4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESBrc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H15BrN4S/c21-17-6-8-18(9-7-17)25-19(16-10-12-22-13-11-16)23-24-20(25)26-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyIWCKJSOBOIUYSP-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.38
Rot. Bonds5

About 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine

4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 1410239) has the molecular formula C20H15BrN4S and a molecular weight of 423.34 g/mol. Its IUPAC name is 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID1410239
Molecular FormulaC20H15BrN4S
Molecular Weight423.34 g/mol
Exact Mass422.02
IUPAC Name4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESBrc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H15BrN4S/c21-17-6-8-18(9-7-17)25-19(16-10-12-22-13-11-16)23-24-20(25)26-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyIWCKJSOBOIUYSP-UHFFFAOYSA-N
XLogP5.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine (CID 1410239) is 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine is Brc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is IWCKJSOBOIUYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4S/c21-17-6-8-18(9-7-17)25-19(16-10-12-22-13-11-16)23-24-20(25)26-14-15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 423.34 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzylsulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1410239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).