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

C20H19BrN4OS — CID 35985260

IUPACN-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(Br)c1
InChIInChI=1S/C20H19BrN4OS/c1-13-7-10-17(16(21)11-13)22-18(26)12-27-20-24-23-19(14-8-9-14)25(20)15-5-3-2-4-6-15/h2-7,10-11,14H,8-9,12H2,1H3,(H,22,26)
InChIKeyMRISPARCFNFWRV-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.95
Rot. Bonds6

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

N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 35985260) has the molecular formula C20H19BrN4OS and a molecular weight of 443.37 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID35985260
Molecular FormulaC20H19BrN4OS
Molecular Weight443.37 g/mol
Exact Mass442.05
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(Br)c1
InChIInChI=1S/C20H19BrN4OS/c1-13-7-10-17(16(21)11-13)22-18(26)12-27-20-24-23-19(14-8-9-14)25(20)15-5-3-2-4-6-15/h2-7,10-11,14H,8-9,12H2,1H3,(H,22,26)
InChIKeyMRISPARCFNFWRV-UHFFFAOYSA-N
XLogP4.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 40585673
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 40585542
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
N-(2-bromo-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126105214
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9141622
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 2085678
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 2601871
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
CID 2474112

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 35985260) is N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MRISPARCFNFWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4OS/c1-13-7-10-17(16(21)11-13)22-18(26)12-27-20-24-23-19(14-8-9-14)25(20)15-5-3-2-4-6-15/h2-7,10-11,14H,8-9,12H2,1H3,(H,22,26).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 443.37 g/mol, XLogP of 4.95, 6 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-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 35985260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).