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

C20H19F3N4O3S — CID 4692236

IUPACmethyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(C(F)(F)F)n3C)c2C)cc1
InChIInChI=1S/C20H19F3N4O3S/c1-11-9-15(12(2)27(11)14-7-5-13(6-8-14)17(29)30-4)16(28)10-31-19-25-24-18(26(19)3)20(21,22)23/h5-9H,10H2,1-4H3
InChIKeyQSAQVWFUUNPCNF-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.00
Rot. Bonds6

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

methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate (PubChem CID 4692236) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
PubChem CID4692236
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(C(F)(F)F)n3C)c2C)cc1
InChIInChI=1S/C20H19F3N4O3S/c1-11-9-15(12(2)27(11)14-7-5-13(6-8-14)17(29)30-4)16(28)10-31-19-25-24-18(26(19)3)20(21,22)23/h5-9H,10H2,1-4H3
InChIKeyQSAQVWFUUNPCNF-UHFFFAOYSA-N
XLogP4.00
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate
CID 71307855
Methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2118205
4-[2-(4-Methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 3138816
Methyl 4-[[2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5309573
ME 4-((((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 1980534
ME 4-((((4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)AC)amino)benzoate
CID 3702621
Ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
CID 1251361
2-[[5-(2-Methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 5178471
Ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7267638
ethyl 4-(2-((5-(2-amino-4-methylthiazol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
CID 16439116
methyl 4-[({[5-(2-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1263427
Methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464233

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate (CID 4692236) is methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-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-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(C(F)(F)F)n3C)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The InChIKey is QSAQVWFUUNPCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-11-9-15(12(2)27(11)14-7-5-13(6-8-14)17(29)30-4)16(28)10-31-19-25-24-18(26(19)3)20(21,22)23/h5-9H,10H2,1-4H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate has a molecular weight of 452.46 g/mol, XLogP of 4.00, 6 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-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 4692236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).