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

C17H16BrN5OS — CID 1346507

IUPAC2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(N)c1
InChIInChI=1S/C17H16BrN5OS/c1-23-16(11-3-2-4-13(19)9-11)21-22-17(23)25-10-15(24)20-14-7-5-12(18)6-8-14/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyBOIYKKFNJKTMLE-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.56
Rot. Bonds5

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

2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 1346507) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID1346507
Molecular FormulaC17H16BrN5OS
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC Name2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(N)c1
InChIInChI=1S/C17H16BrN5OS/c1-23-16(11-3-2-4-13(19)9-11)21-22-17(23)25-10-15(24)20-14-7-5-12(18)6-8-14/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyBOIYKKFNJKTMLE-UHFFFAOYSA-N
XLogP3.56
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 21371150
N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301677
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4546011
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371162
N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126176660
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55223212
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 1346507) is 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(N)c1.
What is the InChIKey of 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is BOIYKKFNJKTMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS/c1-23-16(11-3-2-4-13(19)9-11)21-22-17(23)25-10-15(24)20-14-7-5-12(18)6-8-14/h2-9H,10,19H2,1H3,(H,20,24).
What are the key properties of 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 418.32 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 1346507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).