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

C23H22N6OS — CID 112770673

IUPACN-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cnccn3)n2C)c2ccccc2)c1
InChIInChI=1S/C23H22N6OS/c1-15-9-10-16(2)18(13-15)26-22(30)20(17-7-5-4-6-8-17)31-23-28-27-21(29(23)3)19-14-24-11-12-25-19/h4-14,20H,1-3H3,(H,26,30)
InChIKeyQMAZVMXEBGJUMW-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.36
Rot. Bonds6

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

N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 112770673) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID112770673
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC NameN-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cnccn3)n2C)c2ccccc2)c1
InChIInChI=1S/C23H22N6OS/c1-15-9-10-16(2)18(13-15)26-22(30)20(17-7-5-4-6-8-17)31-23-28-27-21(29(23)3)19-14-24-11-12-25-19/h4-14,20H,1-3H3,(H,26,30)
InChIKeyQMAZVMXEBGJUMW-UHFFFAOYSA-N
XLogP4.36
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42983284
N-(2,5-dimethylphenyl)-2-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46675003
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 40985232
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41141525
N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46672959
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2124641
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2423698
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16513513
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 3611573
(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 2649442
N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 46648718
N-(2,5-dimethylphenyl)-2-phenyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432882

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 112770673) is N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cnccn3)n2C)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is QMAZVMXEBGJUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-15-9-10-16(2)18(13-15)26-22(30)20(17-7-5-4-6-8-17)31-23-28-27-21(29(23)3)19-14-24-11-12-25-19/h4-14,20H,1-3H3,(H,26,30).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 430.54 g/mol, XLogP of 4.36, 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-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 112770673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).