N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21BrN4O2S2 — CID 2029833

IUPACN-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C23H21BrN4O2S2/c1-15-5-10-20(19(24)12-15)25-22(29)14-32-23-27-26-21(13-18-4-3-11-31-18)28(23)16-6-8-17(30-2)9-7-16/h3-12H,13-14H2,1-2H3,(H,25,29)
InChIKeyBSCCZBXBRKPJLD-UHFFFAOYSA-N
MW529.49 g/mol
LogP5.73
Rot. Bonds8

About N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2029833) has the molecular formula C23H21BrN4O2S2 and a molecular weight of 529.49 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2029833
Molecular FormulaC23H21BrN4O2S2
Molecular Weight529.49 g/mol
Exact Mass528.03
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C23H21BrN4O2S2/c1-15-5-10-20(19(24)12-15)25-22(29)14-32-23-27-26-21(13-18-4-3-11-31-18)28(23)16-6-8-17(30-2)9-7-16/h3-12H,13-14H2,1-2H3,(H,25,29)
InChIKeyBSCCZBXBRKPJLD-UHFFFAOYSA-N
XLogP5.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylphenyl)-2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2037919
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033379
N-(3,5-dimethoxyphenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55363313
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 665989
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2029718
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3952151
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047946
N-(2-fluoro-4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16511362
N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873852
N-(4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742629
N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4919703

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2029833) is N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BSCCZBXBRKPJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2S2/c1-15-5-10-20(19(24)12-15)25-22(29)14-32-23-27-26-21(13-18-4-3-11-31-18)28(23)16-6-8-17(30-2)9-7-16/h3-12H,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 529.49 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2029833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).