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

C24H30N4OS — CID 55371877

IUPAC2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NC(CC(C)C)c2ccccc2)c1
InChIInChI=1S/C24H30N4OS/c1-16(2)13-21(20-9-7-6-8-10-20)25-23(29)15-30-24-27-26-19(5)28(24)22-14-17(3)11-12-18(22)4/h6-12,14,16,21H,13,15H2,1-5H3,(H,25,29)
InChIKeyWRWZLDMXJMYVNV-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.19
Rot. Bonds8

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

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 55371877) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID55371877
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NC(CC(C)C)c2ccccc2)c1
InChIInChI=1S/C24H30N4OS/c1-16(2)13-21(20-9-7-6-8-10-20)25-23(29)15-30-24-27-26-19(5)28(24)22-14-17(3)11-12-18(22)4/h6-12,14,16,21H,13,15H2,1-5H3,(H,25,29)
InChIKeyWRWZLDMXJMYVNV-UHFFFAOYSA-N
XLogP5.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide (CID 55371877) is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NC(CC(C)C)c2ccccc2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is WRWZLDMXJMYVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-16(2)13-21(20-9-7-6-8-10-20)25-23(29)15-30-24-27-26-19(5)28(24)22-14-17(3)11-12-18(22)4/h6-12,14,16,21H,13,15H2,1-5H3,(H,25,29).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 422.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 55371877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).