2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide

C27H26N6OS — CID 1169779

IUPAC2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C27H26N6OS/c1-18-12-13-21(19(2)16-18)30-26(34)17-35-27-32-31-25(33(27)20-8-4-3-5-9-20)15-14-24-28-22-10-6-7-11-23(22)29-24/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)(H,30,34)
InChIKeyIKLVKKCBRWGXSV-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.28
Rot. Bonds8

About 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide

2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 1169779) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID1169779
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC Name2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C27H26N6OS/c1-18-12-13-21(19(2)16-18)30-26(34)17-35-27-32-31-25(33(27)20-8-4-3-5-9-20)15-14-24-28-22-10-6-7-11-23(22)29-24/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)(H,30,34)
InChIKeyIKLVKKCBRWGXSV-UHFFFAOYSA-N
XLogP5.28
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1169785
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3168765
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40655882
2-[[5-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5124641
N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 979787
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 4713955
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1173417
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1143351
N-(2,5-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3405425
N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143007
N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4079533

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 1169779) is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2-c2ccccc2)c(C)c1.
What is the InChIKey of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is IKLVKKCBRWGXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-18-12-13-21(19(2)16-18)30-26(34)17-35-27-32-31-25(33(27)20-8-4-3-5-9-20)15-14-24-28-22-10-6-7-11-23(22)29-24/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)(H,30,34).
What are the key properties of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 482.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 1169779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).