1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H22N4O2S — CID 46751434

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1C
InChIInChI=1S/C22H22N4O2S/c1-4-25-15(2)13-18(16(25)3)19(27)14-29-22-24-23-21(20-11-8-12-28-20)26(22)17-9-6-5-7-10-17/h5-13H,4,14H2,1-3H3
InChIKeyWAJGSFQDBDXODR-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.94
Rot. Bonds7

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 46751434) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID46751434
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1C
InChIInChI=1S/C22H22N4O2S/c1-4-25-15(2)13-18(16(25)3)19(27)14-29-22-24-23-21(20-11-8-12-28-20)26(22)17-9-6-5-7-10-17/h5-13H,4,14H2,1-3H3
InChIKeyWAJGSFQDBDXODR-UHFFFAOYSA-N
XLogP4.94
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3630948
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4821919
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-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4261668
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4262160
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7416431
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2088355
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2083143
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2529687

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 46751434) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is WAJGSFQDBDXODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-25-15(2)13-18(16(25)3)19(27)14-29-22-24-23-21(20-11-8-12-28-20)26(22)17-9-6-5-7-10-17/h5-13H,4,14H2,1-3H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 406.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 46751434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).