N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H22N4O3S — CID 42964705

IUPACN-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-16(29)19-10-12-20(13-11-19)25-23(30)17(2)32-24-27-26-22(21-9-6-14-31-21)28(24)15-18-7-4-3-5-8-18/h3-14,17H,15H2,1-2H3,(H,25,30)
InChIKeyIEJAGCNRBHRLLT-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.91
Rot. Bonds8

About N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42964705) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42964705
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-16(29)19-10-12-20(13-11-19)25-23(30)17(2)32-24-27-26-22(21-9-6-14-31-21)28(24)15-18-7-4-3-5-8-18/h3-14,17H,15H2,1-2H3,(H,25,30)
InChIKeyIEJAGCNRBHRLLT-UHFFFAOYSA-N
XLogP4.91
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40794687
(2S)-N-(4-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1128390
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7265774
N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3143498
N-(4-chlorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4821286
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 55419040
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 4822052
N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 2464780
(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-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 24566207
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 112785688
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42964705) is N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2Cc2ccccc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IEJAGCNRBHRLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16(29)19-10-12-20(13-11-19)25-23(30)17(2)32-24-27-26-22(21-9-6-14-31-21)28(24)15-18-7-4-3-5-8-18/h3-14,17H,15H2,1-2H3,(H,25,30).
What are the key properties of N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 446.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42964705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).