N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H16Br2N4OS — CID 45134052

IUPACN-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1cccc(Br)c1
InChIInChI=1S/C22H16Br2N4OS/c23-15-7-6-8-16(13-15)25-20(29)14-30-22-27-26-21(18-11-4-5-12-19(18)24)28(22)17-9-2-1-3-10-17/h1-13H,14H2,(H,25,29)
InChIKeyPRSNSENEZZUICX-UHFFFAOYSA-N
MW544.27 g/mol
LogP6.19
Rot. Bonds6

About N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 45134052) has the molecular formula C22H16Br2N4OS and a molecular weight of 544.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID45134052
Molecular FormulaC22H16Br2N4OS
Molecular Weight544.27 g/mol
Exact Mass541.94
IUPAC NameN-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1cccc(Br)c1
InChIInChI=1S/C22H16Br2N4OS/c23-15-7-6-8-16(13-15)25-20(29)14-30-22-27-26-21(18-11-4-5-12-19(18)24)28(22)17-9-2-1-3-10-17/h1-13H,14H2,(H,25,29)
InChIKeyPRSNSENEZZUICX-UHFFFAOYSA-N
XLogP6.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.27
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042290
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 45134191
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 137094273
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 137058630
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 137058432
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 137058521
N-(2-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022869
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925320
N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155917

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 45134052) is N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PRSNSENEZZUICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N4OS/c23-15-7-6-8-16(13-15)25-20(29)14-30-22-27-26-21(18-11-4-5-12-19(18)24)28(22)17-9-2-1-3-10-17/h1-13H,14H2,(H,25,29).
What are the key properties of N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 544.27 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 45134052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).