2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

C25H29BrN4O2S — CID 137144623

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nnc2-c2cc(Br)ccc2O)c(C)c1
InChIInChI=1S/C25H29BrN4O2S/c1-15-8-10-21(17(3)12-15)30-24(19-13-18(26)9-11-22(19)31)28-29-25(30)33-14-23(32)27-20-7-5-4-6-16(20)2/h8-13,16,20,31H,4-7,14H2,1-3H3,(H,27,32)/t16-,20+/m1/s1
InChIKeyTZFHANMSDIQOPO-UZLBHIALSA-N
MW529.50 g/mol
LogP5.81
Rot. Bonds6

About 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (PubChem CID 137144623) has the molecular formula C25H29BrN4O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
PubChem CID137144623
Molecular FormulaC25H29BrN4O2S
Molecular Weight529.50 g/mol
Exact Mass528.12
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nnc2-c2cc(Br)ccc2O)c(C)c1
InChIInChI=1S/C25H29BrN4O2S/c1-15-8-10-21(17(3)12-15)30-24(19-13-18(26)9-11-22(19)31)28-29-25(30)33-14-23(32)27-20-7-5-4-6-16(20)2/h8-13,16,20,31H,4-7,14H2,1-3H3,(H,27,32)/t16-,20+/m1/s1
InChIKeyTZFHANMSDIQOPO-UZLBHIALSA-N
XLogP5.81
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 137058670
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 137058667
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2983686
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 137070983
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 137144582
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 137058606
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7870852
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 137144452
N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35138305
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 137144629
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7976217
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 25422194

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (CID 137144623) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is Cc1ccc(-n2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nnc2-c2cc(Br)ccc2O)c(C)c1.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is TZFHANMSDIQOPO-UZLBHIALSA-N. The full InChI is InChI=1S/C25H29BrN4O2S/c1-15-8-10-21(17(3)12-15)30-24(19-13-18(26)9-11-22(19)31)28-29-25(30)33-14-23(32)27-20-7-5-4-6-16(20)2/h8-13,16,20,31H,4-7,14H2,1-3H3,(H,27,32)/t16-,20+/m1/s1.
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 529.50 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 137144623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).