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

C23H24N6OS — CID 53127938

IUPACN-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(-c3cn(C)nc3-c3ccccc3)n2C)c1
InChIInChI=1S/C23H24N6OS/c1-15-10-11-16(2)19(12-15)24-20(30)14-31-23-26-25-22(29(23)4)18-13-28(3)27-21(18)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,24,30)
InChIKeyQKWOEICSNUKOIB-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.23
Rot. Bonds6

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

N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53127938) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53127938
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC NameN-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(-c3cn(C)nc3-c3ccccc3)n2C)c1
InChIInChI=1S/C23H24N6OS/c1-15-10-11-16(2)19(12-15)24-20(30)14-31-23-26-25-22(29(23)4)18-13-28(3)27-21(18)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,24,30)
InChIKeyQKWOEICSNUKOIB-UHFFFAOYSA-N
XLogP4.23
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 53127830
N-(2,3-dimethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127787
N-(2-ethoxyphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127952
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
N-(3-fluoro-4-methylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127805
2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 1457323
ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 53127809
N-benzyl-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127833
N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127800
N-(2,5-dimethylphenyl)-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21380970
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 19729127
N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127960

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53127938) is N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cn(C)nc3-c3ccccc3)n2C)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QKWOEICSNUKOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-15-10-11-16(2)19(12-15)24-20(30)14-31-23-26-25-22(29(23)4)18-13-28(3)27-21(18)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,24,30).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53127938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).