N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H25N5O2S2 — CID 21013050

IUPACN-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(CSc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H25N5O2S2/c1-18(25(33)28-21-15-13-20(14-16-21)27-19(2)32)35-26-30-29-24(17-34-23-11-7-4-8-12-23)31(26)22-9-5-3-6-10-22/h3-16,18H,17H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyTUFNEBVGTJKXEV-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.64
Rot. Bonds9

About N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 21013050) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID21013050
Molecular FormulaC26H25N5O2S2
Molecular Weight503.65 g/mol
Exact Mass503.14
IUPAC NameN-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(CSc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H25N5O2S2/c1-18(25(33)28-21-15-13-20(14-16-21)27-19(2)32)35-26-30-29-24(17-34-23-11-7-4-8-12-23)31(26)22-9-5-3-6-10-22/h3-16,18H,17H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyTUFNEBVGTJKXEV-UHFFFAOYSA-N
XLogP5.64
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

4-[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23406005
N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013069
N-(4-ethoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013068
4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407035
2-[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21013077
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 23407036
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013055
(2S)-N-(4-acetylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1136412
(2R)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25345491
(2S)-N-(4-acetamidophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 41155155

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 21013050) is N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(CSc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is TUFNEBVGTJKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-18(25(33)28-21-15-13-20(14-16-21)27-19(2)32)35-26-30-29-24(17-34-23-11-7-4-8-12-23)31(26)22-9-5-3-6-10-22/h3-16,18H,17H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 503.65 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 21013050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).