ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C21H23ClN4O3S — CID 2128810

IUPACethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C21H23ClN4O3S/c1-5-26-19(14-7-9-15(22)10-8-14)24-25-21(26)30-11-16(27)17-12(3)23-13(4)18(17)20(28)29-6-2/h7-10,23H,5-6,11H2,1-4H3
InChIKeyNMVPEVPQCASLFX-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.72
Rot. Bonds8

About ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2128810) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2128810
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Nameethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C21H23ClN4O3S/c1-5-26-19(14-7-9-15(22)10-8-14)24-25-21(26)30-11-16(27)17-12(3)23-13(4)18(17)20(28)29-6-2/h7-10,23H,5-6,11H2,1-4H3
InChIKeyNMVPEVPQCASLFX-UHFFFAOYSA-N
XLogP4.72
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4597800
ethyl 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7988886
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3917147
ethyl 2,5-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7558312
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
methyl 5-[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41231872
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
1-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3363188
2-phenoxyethyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18270560
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2507533
ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730199
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2128810) is ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC.
What is the InChIKey of ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NMVPEVPQCASLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-5-26-19(14-7-9-15(22)10-8-14)24-25-21(26)30-11-16(27)17-12(3)23-13(4)18(17)20(28)29-6-2/h7-10,23H,5-6,11H2,1-4H3.
What are the key properties of ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 446.96 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2128810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).