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

C25H25N5OS — CID 26443304

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H25N5OS/c1-29(2)21-15-13-19(14-16-21)17-26-23(31)18-32-25-28-27-24(20-9-5-3-6-10-20)30(25)22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3,(H,26,31)
InChIKeyHWYNBDHZYIFKGA-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.41
Rot. Bonds8

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

N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 26443304) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID26443304
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H25N5OS/c1-29(2)21-15-13-19(14-16-21)17-26-23(31)18-32-25-28-27-24(20-9-5-3-6-10-20)30(25)22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3,(H,26,31)
InChIKeyHWYNBDHZYIFKGA-UHFFFAOYSA-N
XLogP4.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 37357936
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 42741666
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 1291362
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2201683
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40668304
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
N-benzyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155971
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8869807
N-[(4-fluorophenyl)methyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742348
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 17483969

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 26443304) is N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(C)c1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HWYNBDHZYIFKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-29(2)21-15-13-19(14-16-21)17-26-23(31)18-32-25-28-27-24(20-9-5-3-6-10-20)30(25)22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3,(H,26,31).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 443.58 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 26443304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).