N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27N5O2S — CID 4240117

IUPACN-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccccc1)N(C)C
InChIInChI=1S/C23H27N5O2S/c1-5-20(27(3)4)22-25-26-23(28(22)19-9-7-6-8-10-19)31-15-21(30)24-18-13-11-17(12-14-18)16(2)29/h6-14,20H,5,15H2,1-4H3,(H,24,30)
InChIKeyDOMNQLCJSIJAOU-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.21
Rot. Bonds9

About N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4240117) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4240117
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccccc1)N(C)C
InChIInChI=1S/C23H27N5O2S/c1-5-20(27(3)4)22-25-26-23(28(22)19-9-7-6-8-10-19)31-15-21(30)24-18-13-11-17(12-14-18)16(2)29/h6-14,20H,5,15H2,1-4H3,(H,24,30)
InChIKeyDOMNQLCJSIJAOU-UHFFFAOYSA-N
XLogP4.21
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 4259258
N-(4-chloro-3-nitrophenyl)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2088565
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
N-(4-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884848
N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2161353
N-(4-acetylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155882
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4675792
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2123079
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2161349
N-(4-acetamidophenyl)-2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 980289
N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140956

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4240117) is N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1-c1ccccc1)N(C)C.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DOMNQLCJSIJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-5-20(27(3)4)22-25-26-23(28(22)19-9-7-6-8-10-19)31-15-21(30)24-18-13-11-17(12-14-18)16(2)29/h6-14,20H,5,15H2,1-4H3,(H,24,30).
What are the key properties of N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 437.57 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4240117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).