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

C17H15BrN4OS — CID 2407115

IUPACN-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nncn2-c2ccccc2)c(Br)c1
InChIInChI=1S/C17H15BrN4OS/c1-12-7-8-15(14(18)9-12)20-16(23)10-24-17-21-19-11-22(17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyIMNAGWGHWQUPKV-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.07
Rot. Bonds5

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

N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2407115) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2407115
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nncn2-c2ccccc2)c(Br)c1
InChIInChI=1S/C17H15BrN4OS/c1-12-7-8-15(14(18)9-12)20-16(23)10-24-17-21-19-11-22(17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyIMNAGWGHWQUPKV-UHFFFAOYSA-N
XLogP4.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602
N-(2-bromo-4-methylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1136140
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35985260
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40583395
N-(2-phenylsulfanylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4600275
N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4828384
N-(2-bromo-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126105214
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
N-(3-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31775569

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2407115) is N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nncn2-c2ccccc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IMNAGWGHWQUPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c1-12-7-8-15(14(18)9-12)20-16(23)10-24-17-21-19-11-22(17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,23).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 403.31 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2407115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).