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

C26H22N4O4S — CID 2680776

IUPACN-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H22N4O4S/c1-17(31)20-8-5-9-21(13-20)27-24(32)15-35-26-29-28-25(19-6-3-2-4-7-19)30(26)14-18-10-11-22-23(12-18)34-16-33-22/h2-13H,14-16H2,1H3,(H,27,32)
InChIKeyWEJUYHSULAABHU-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.66
Rot. Bonds8

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

N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2680776) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2680776
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC NameN-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H22N4O4S/c1-17(31)20-8-5-9-21(13-20)27-24(32)15-35-26-29-28-25(19-6-3-2-4-7-19)30(26)14-18-10-11-22-23(12-18)34-16-33-22/h2-13H,14-16H2,1H3,(H,27,32)
InChIKeyWEJUYHSULAABHU-UHFFFAOYSA-N
XLogP4.66
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16503436
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 29170580
4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2564476
(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2435307
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2680807
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2647907
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 2078185
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2080795
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 41118994

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2680776) is N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WEJUYHSULAABHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-17(31)20-8-5-9-21(13-20)27-24(32)15-35-26-29-28-25(19-6-3-2-4-7-19)30(26)14-18-10-11-22-23(12-18)34-16-33-22/h2-13H,14-16H2,1H3,(H,27,32).
What are the key properties of N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 486.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2680776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).