2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide

C23H28N4OS — CID 16531831

IUPAC2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C23H28N4OS/c1-5-9-18(4)24-21(28)15-29-23-26-25-22(19-10-7-6-8-11-19)27(23)20-13-12-16(2)17(3)14-20/h6-8,10-14,18H,5,9,15H2,1-4H3,(H,24,28)
InChIKeyDYBPVYAPAXWGKT-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.95
Rot. Bonds8

About 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide

2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide (PubChem CID 16531831) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
PubChem CID16531831
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C23H28N4OS/c1-5-9-18(4)24-21(28)15-29-23-26-25-22(19-10-7-6-8-11-19)27(23)20-13-12-16(2)17(3)14-20/h6-8,10-14,18H,5,9,15H2,1-4H3,(H,24,28)
InChIKeyDYBPVYAPAXWGKT-UHFFFAOYSA-N
XLogP4.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide with MolForge

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Related Compounds

N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 8870588
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503
N-(3,5-dimethylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126101570
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41167325
N-[(2R)-butan-2-yl]-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41100983
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16514013
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4241741
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193505
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 4060216
N-(2-bromo-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126105214
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18081756

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide (CID 16531831) is 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide?
The InChIKey is DYBPVYAPAXWGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-5-9-18(4)24-21(28)15-29-23-26-25-22(19-10-7-6-8-11-19)27(23)20-13-12-16(2)17(3)14-20/h6-8,10-14,18H,5,9,15H2,1-4H3,(H,24,28).
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide?
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide has a molecular weight of 408.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide is sourced from PubChem (CID 16531831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).