1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H28N4OS — CID 4262160

IUPAC1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1C
InChIInChI=1S/C26H28N4OS/c1-5-14-29-19(3)16-23(20(29)4)24(31)17-32-26-28-27-25(21-11-9-10-18(2)15-21)30(26)22-12-7-6-8-13-22/h6-13,15-16H,5,14,17H2,1-4H3
InChIKeyZBPLNZSQFHBMGI-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.05
Rot. Bonds8

About 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4262160) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4262160
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1C
InChIInChI=1S/C26H28N4OS/c1-5-14-29-19(3)16-23(20(29)4)24(31)17-32-26-28-27-25(21-11-9-10-18(2)15-21)30(26)22-12-7-6-8-13-22/h6-13,15-16H,5,14,17H2,1-4H3
InChIKeyZBPLNZSQFHBMGI-UHFFFAOYSA-N
XLogP6.05
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3920675
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
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-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
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-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46751434
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2081533
1-(2,5-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798565
N,N-dimethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763535
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
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
1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798561

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4262160) is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZBPLNZSQFHBMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-5-14-29-19(3)16-23(20(29)4)24(31)17-32-26-28-27-25(21-11-9-10-18(2)15-21)30(26)22-12-7-6-8-13-22/h6-13,15-16H,5,14,17H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 444.60 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4262160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).