1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole

C21H15BrN4S — CID 2773032

IUPAC1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESBrc1ccc(CSc2nnc3n(-c4ccccc4)c4ccccc4n23)cc1
InChIInChI=1S/C21H15BrN4S/c22-16-12-10-15(11-13-16)14-27-21-24-23-20-25(17-6-2-1-3-7-17)18-8-4-5-9-19(18)26(20)21/h1-13H,14H2
InChIKeyOQVIJZCIYKNQMO-UHFFFAOYSA-N
MW435.35 g/mol
LogP5.73
Rot. Bonds4

About 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole

1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 2773032) has the molecular formula C21H15BrN4S and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID2773032
Molecular FormulaC21H15BrN4S
Molecular Weight435.35 g/mol
Exact Mass434.02
IUPAC Name1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESBrc1ccc(CSc2nnc3n(-c4ccccc4)c4ccccc4n23)cc1
InChIInChI=1S/C21H15BrN4S/c22-16-12-10-15(11-13-16)14-27-21-24-23-20-25(17-6-2-1-3-7-17)18-8-4-5-9-19(18)26(20)21/h1-13H,14H2
InChIKeyOQVIJZCIYKNQMO-UHFFFAOYSA-N
XLogP5.73
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile
CID 2634173
(S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1273435
(R)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1273436
1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773030
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226819
4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226813
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1483512

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole (CID 2773032) is 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole is Brc1ccc(CSc2nnc3n(-c4ccccc4)c4ccccc4n23)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is OQVIJZCIYKNQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4S/c22-16-12-10-15(11-13-16)14-27-21-24-23-20-25(17-6-2-1-3-7-17)18-8-4-5-9-19(18)26(20)21/h1-13H,14H2.
What are the key properties of 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole?
1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 435.35 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 2773032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).