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

C26H30N4OS — CID 31052227

IUPAC2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NC(C2CC2)C2CC2)c(C)c1
InChIInChI=1S/C26H30N4OS/c1-17-8-13-22(18(2)14-17)30-23(15-19-6-4-3-5-7-19)28-29-26(30)32-16-24(31)27-25(20-9-10-20)21-11-12-21/h3-8,13-14,20-21,25H,9-12,15-16H2,1-2H3,(H,27,31)
InChIKeyINCAHQUEZBTWBR-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.87
Rot. Bonds9

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

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide (PubChem CID 31052227) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
PubChem CID31052227
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NC(C2CC2)C2CC2)c(C)c1
InChIInChI=1S/C26H30N4OS/c1-17-8-13-22(18(2)14-17)30-23(15-19-6-4-3-5-7-19)28-29-26(30)32-16-24(31)27-25(20-9-10-20)21-11-12-21/h3-8,13-14,20-21,25H,9-12,15-16H2,1-2H3,(H,27,31)
InChIKeyINCAHQUEZBTWBR-UHFFFAOYSA-N
XLogP4.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-cyanophenyl)acetamide
CID 30383715
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112779147
4-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 4879698
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]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24679691
1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 85480221
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 16526791
N-[(1R)-1-cyclopropylethyl]-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9491833
N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35138305
N-(dicyclopropylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31029311

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide (CID 31052227) is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NC(C2CC2)C2CC2)c(C)c1.
What is the InChIKey of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide?
The InChIKey is INCAHQUEZBTWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-17-8-13-22(18(2)14-17)30-23(15-19-6-4-3-5-7-19)28-29-26(30)32-16-24(31)27-25(20-9-10-20)21-11-12-21/h3-8,13-14,20-21,25H,9-12,15-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide?
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide has a molecular weight of 446.62 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(dicyclopropylmethyl)acetamide is sourced from PubChem (CID 31052227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).