2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide

C26H23N5OS — CID 30383715

IUPAC2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C26H23N5OS/c1-18-8-13-23(19(2)14-18)31-24(15-20-6-4-3-5-7-20)29-30-26(31)33-17-25(32)28-22-11-9-21(16-27)10-12-22/h3-14H,15,17H2,1-2H3,(H,28,32)
InChIKeyDIBJZRSNNVDSFP-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.08
Rot. Bonds7

About 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide (PubChem CID 30383715) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
PubChem CID30383715
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C26H23N5OS/c1-18-8-13-23(19(2)14-18)31-24(15-20-6-4-3-5-7-20)29-30-26(31)33-17-25(32)28-22-11-9-21(16-27)10-12-22/h3-14H,15,17H2,1-2H3,(H,28,32)
InChIKeyDIBJZRSNNVDSFP-UHFFFAOYSA-N
XLogP5.08
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 40608187
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29383691
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 16526793
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 31052227
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 16526791
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112779147
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 24602560
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
4-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 4879698
2-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2381432
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide (CID 30383715) is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
The InChIKey is DIBJZRSNNVDSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-18-8-13-23(19(2)14-18)31-24(15-20-6-4-3-5-7-20)29-30-26(31)33-17-25(32)28-22-11-9-21(16-27)10-12-22/h3-14H,15,17H2,1-2H3,(H,28,32).
What are the key properties of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide?
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide has a molecular weight of 453.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 30383715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).