N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H25BrN4OS — CID 126106648

IUPACN-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C26H25BrN4OS/c1-4-19-15-21(27)14-18(3)24(19)28-23(32)16-33-26-30-29-25(20-8-6-5-7-9-20)31(26)22-12-10-17(2)11-13-22/h5-15H,4,16H2,1-3H3,(H,28,32)
InChIKeyUINVAQOCWUOYJR-UHFFFAOYSA-N
MW521.48 g/mol
LogP6.61
Rot. Bonds7

About N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126106648) has the molecular formula C26H25BrN4OS and a molecular weight of 521.48 g/mol. Its IUPAC name is N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126106648
Molecular FormulaC26H25BrN4OS
Molecular Weight521.48 g/mol
Exact Mass520.09
IUPAC NameN-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C26H25BrN4OS/c1-4-19-15-21(27)14-18(3)24(19)28-23(32)16-33-26-30-29-25(20-8-6-5-7-9-20)31(26)22-12-10-17(2)11-13-22/h5-15H,4,16H2,1-3H3,(H,28,32)
InChIKeyUINVAQOCWUOYJR-UHFFFAOYSA-N
XLogP6.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide
CID 126110391
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126109144
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2046117
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3721436
N-(2-ethyl-6-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2194196
N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36594724
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3457888
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126125270
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 4653677
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34398137

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126106648) is N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1.
What is the InChIKey of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UINVAQOCWUOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4OS/c1-4-19-15-21(27)14-18(3)24(19)28-23(32)16-33-26-30-29-25(20-8-6-5-7-9-20)31(26)22-12-10-17(2)11-13-22/h5-15H,4,16H2,1-3H3,(H,28,32).
What are the key properties of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 521.48 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126106648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).