2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C25H28N4O3S — CID 2129129

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C
InChIInChI=1S/C25H28N4O3S/c1-17-13-21(19(3)29(17)18(2)15-31-4)22(30)16-33-25-27-26-24(23-11-8-12-32-23)28(25)14-20-9-6-5-7-10-20/h5-13,18H,14-16H2,1-4H3/t18-/m0/s1
InChIKeyYONOJHIAQQBWBG-SFHVURJKSA-N
MW464.59 g/mol
LogP5.19
Rot. Bonds10

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2129129) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2129129
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C
InChIInChI=1S/C25H28N4O3S/c1-17-13-21(19(3)29(17)18(2)15-31-4)22(30)16-33-25-27-26-24(23-11-8-12-32-23)28(25)14-20-9-6-5-7-10-20/h5-13,18H,14-16H2,1-4H3/t18-/m0/s1
InChIKeyYONOJHIAQQBWBG-SFHVURJKSA-N
XLogP5.19
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

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Related Compounds

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4855866
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2106175
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2096675
1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42988339
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4819807
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 55561497
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 40818538
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40510851
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 55624173
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16513553

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2129129) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is YONOJHIAQQBWBG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17-13-21(19(3)29(17)18(2)15-31-4)22(30)16-33-25-27-26-24(23-11-8-12-32-23)28(25)14-20-9-6-5-7-10-20/h5-13,18H,14-16H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 464.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2129129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).