methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate

C24H22N4O3S — CID 4819770

IUPACmethyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nncn3-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H22N4O3S/c1-16-13-21(17(2)28(16)20-11-9-18(10-12-20)23(30)31-3)22(29)14-32-24-26-25-15-27(24)19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3
InChIKeyZTTCWWXENVFWDE-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.44
Rot. Bonds7

About methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate (PubChem CID 4819770) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
PubChem CID4819770
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nncn3-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H22N4O3S/c1-16-13-21(17(2)28(16)20-11-9-18(10-12-20)23(30)31-3)22(29)14-32-24-26-25-15-27(24)19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3
InChIKeyZTTCWWXENVFWDE-UHFFFAOYSA-N
XLogP4.44
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4815483
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
methyl 4-[2,5-dimethyl-3-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4812109
methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4817343
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2460336
methyl 4-[3-[2-(1-ethylimidazol-2-yl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 25416181
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8786910
N-[3-[3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574273
dimethyl 5-[3-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2508873
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16543790
dimethyl 5-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2325593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate (CID 4819770) is methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nncn3-c3ccccc3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The InChIKey is ZTTCWWXENVFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16-13-21(17(2)28(16)20-11-9-18(10-12-20)23(30)31-3)22(29)14-32-24-26-25-15-27(24)19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate has a molecular weight of 446.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 4819770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).