2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone

C24H17BrN4OS — CID 4068977

IUPAC2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone
SMILESO=C(CSc1nc2ccccc2c2nc(Cc3ccccc3)nn12)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrN4OS/c25-18-12-10-17(11-13-18)21(30)15-31-24-26-20-9-5-4-8-19(20)23-27-22(28-29(23)24)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyJPCIBROBQZYVJY-UHFFFAOYSA-N
MW489.40 g/mol
LogP5.61
Rot. Bonds6

About 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone

2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone (PubChem CID 4068977) has the molecular formula C24H17BrN4OS and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone
PubChem CID4068977
Molecular FormulaC24H17BrN4OS
Molecular Weight489.40 g/mol
Exact Mass488.03
IUPAC Name2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone
SMILESO=C(CSc1nc2ccccc2c2nc(Cc3ccccc3)nn12)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrN4OS/c25-18-12-10-17(11-13-18)21(30)15-31-24-26-20-9-5-4-8-19(20)23-27-22(28-29(23)24)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyJPCIBROBQZYVJY-UHFFFAOYSA-N
XLogP5.61
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone with MolForge

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Related Compounds

1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
CID 4094407
1-phenyl-2-[[2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
CID 4075040
1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 20855850
1-(4-methoxyphenyl)-2-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16585536
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one
CID 2865024
N-[1-[4-[2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24601210
3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one
CID 15626519
1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
CID 4074840
1-(4-fluorophenyl)-2-(tetrazolo[1,5-c]quinazolin-5-ylsulfanyl)ethanone
CID 5312029
1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16582127
1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 4545110
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1289140

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone (CID 4068977) is 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone is O=C(CSc1nc2ccccc2c2nc(Cc3ccccc3)nn12)c1ccc(Br)cc1.
What is the InChIKey of 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone?
The InChIKey is JPCIBROBQZYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4OS/c25-18-12-10-17(11-13-18)21(30)15-31-24-26-20-9-5-4-8-19(20)23-27-22(28-29(23)24)14-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone?
2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone has a molecular weight of 489.40 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 4068977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).