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

C21H16BrN5OS — CID 2041138

IUPACN-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C21H16BrN5OS/c22-16-10-4-5-11-17(16)24-19(28)14-29-21-26-25-20(18-12-6-7-13-23-18)27(21)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,28)
InChIKeyOLQFAAQPRNCRCS-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.82
Rot. Bonds6

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

N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2041138) has the molecular formula C21H16BrN5OS and a molecular weight of 466.36 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2041138
Molecular FormulaC21H16BrN5OS
Molecular Weight466.36 g/mol
Exact Mass465.03
IUPAC NameN-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C21H16BrN5OS/c22-16-10-4-5-11-17(16)24-19(28)14-29-21-26-25-20(18-12-6-7-13-23-18)27(21)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,28)
InChIKeyOLQFAAQPRNCRCS-UHFFFAOYSA-N
XLogP4.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022869
N-(2-phenylphenyl)-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2026816
2-[[4-(4-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2033561
N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3609394
1-(4-chlorophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218930
N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
CID 1458066
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 45134191
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 43813012
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058538
2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43813067
N-(2-ethylphenyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456061
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2041138) is N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OLQFAAQPRNCRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5OS/c22-16-10-4-5-11-17(16)24-19(28)14-29-21-26-25-20(18-12-6-7-13-23-18)27(21)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,28).
What are the key properties of N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 466.36 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2041138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).