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

C23H20Cl2N4OS — CID 3904300

IUPAC1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(C)n2-c2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4OS/c1-14-11-19(15(2)28(14)18-9-10-20(24)21(25)12-18)22(30)13-31-23-27-26-16(3)29(23)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyIYTBLNBYRWBQDR-UHFFFAOYSA-N
MW471.41 g/mol
LogP6.27
Rot. Bonds6

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

1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3904300) has the molecular formula C23H20Cl2N4OS and a molecular weight of 471.41 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3904300
Molecular FormulaC23H20Cl2N4OS
Molecular Weight471.41 g/mol
Exact Mass470.07
IUPAC Name1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(C)n2-c2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4OS/c1-14-11-19(15(2)28(14)18-9-10-20(24)21(25)12-18)22(30)13-31-23-27-26-16(3)29(23)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyIYTBLNBYRWBQDR-UHFFFAOYSA-N
XLogP6.27
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656714
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4285291
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 18075702
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 1183992
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 5097923
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 5217124
2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469956
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4812112
1-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7862610

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3904300) is 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(C)n2-c2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IYTBLNBYRWBQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4OS/c1-14-11-19(15(2)28(14)18-9-10-20(24)21(25)12-18)22(30)13-31-23-27-26-16(3)29(23)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 471.41 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3904300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).