N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H24N4OS2 — CID 3266727

IUPACN-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H24N4OS2/c1-18-8-12-20(13-9-18)26-24(30)17-32-25-28-27-23(29(25)21-6-4-3-5-7-21)16-31-22-14-10-19(2)11-15-22/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKeyFLOWLHNONVSXRK-UHFFFAOYSA-N
MW460.63 g/mol
LogP5.91
Rot. Bonds8

About N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3266727) has the molecular formula C25H24N4OS2 and a molecular weight of 460.63 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3266727
Molecular FormulaC25H24N4OS2
Molecular Weight460.63 g/mol
Exact Mass460.14
IUPAC NameN-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H24N4OS2/c1-18-8-12-20(13-9-18)26-24(30)17-32-25-28-27-23(29(25)21-6-4-3-5-7-21)16-31-22-14-10-19(2)11-15-22/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKeyFLOWLHNONVSXRK-UHFFFAOYSA-N
XLogP5.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3266727) is N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FLOWLHNONVSXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS2/c1-18-8-12-20(13-9-18)26-24(30)17-32-25-28-27-23(29(25)21-6-4-3-5-7-21)16-31-22-14-10-19(2)11-15-22/h3-15H,16-17H2,1-2H3,(H,26,30).
What are the key properties of N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 460.63 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3266727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).