2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide

C29H24BrN5OS — CID 3133323

IUPAC2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(CNc2ccc(Br)cc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24BrN5OS/c30-22-16-18-23(19-17-22)31-20-27-32-33-29(35(27)26-14-8-3-9-15-26)37-21-28(36)34(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-19,31H,20-21H2
InChIKeyHKARRMAQXPCIPM-UHFFFAOYSA-N
MW570.52 g/mol
LogP7.10
Rot. Bonds9

About 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide

2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 3133323) has the molecular formula C29H24BrN5OS and a molecular weight of 570.52 g/mol. Its IUPAC name is 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID3133323
Molecular FormulaC29H24BrN5OS
Molecular Weight570.52 g/mol
Exact Mass569.09
IUPAC Name2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(CNc2ccc(Br)cc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24BrN5OS/c30-22-16-18-23(19-17-22)31-20-27-32-33-29(35(27)26-14-8-3-9-15-26)37-21-28(36)34(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-19,31H,20-21H2
InChIKeyHKARRMAQXPCIPM-UHFFFAOYSA-N
XLogP7.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide with MolForge

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Related Compounds

2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23406928
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 39919821
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
N-[4-(dimethylamino)phenyl]-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173389
N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337359
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1374924
(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 40614348
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3842048

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide (CID 3133323) is 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide is O=C(CSc1nnc(CNc2ccc(Br)cc2)n1-c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is HKARRMAQXPCIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN5OS/c30-22-16-18-23(19-17-22)31-20-27-32-33-29(35(27)26-14-8-3-9-15-26)37-21-28(36)34(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-19,31H,20-21H2.
What are the key properties of 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 570.52 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 3133323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).