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

C20H22N4O3S — CID 3924028

IUPACethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)n2C)c1C
InChIInChI=1S/C20H22N4O3S/c1-5-27-19(26)16-12(2)17(21-13(16)3)15(25)11-28-20-23-22-18(24(20)4)14-9-7-6-8-10-14/h6-10,21H,5,11H2,1-4H3
InChIKeyQFJTZFKQOFQMRB-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.58
Rot. Bonds7

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

ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 3924028) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID3924028
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)n2C)c1C
InChIInChI=1S/C20H22N4O3S/c1-5-27-19(26)16-12(2)17(21-13(16)3)15(25)11-28-20-23-22-18(24(20)4)14-9-7-6-8-10-14/h6-10,21H,5,11H2,1-4H3
InChIKeyQFJTZFKQOFQMRB-UHFFFAOYSA-N
XLogP3.58
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2411325
ethyl 5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4787012
ethyl 5-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4794901
ethyl 2,4-dimethyl-5-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2102333
ethyl 2,4-dimethyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3670675
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
ethyl 5-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35774150
ethyl 5-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2114600
ethyl 5-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7273049
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 5-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2519642
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 3924028) is ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)n2C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QFJTZFKQOFQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-5-27-19(26)16-12(2)17(21-13(16)3)15(25)11-28-20-23-22-18(24(20)4)14-9-7-6-8-10-14/h6-10,21H,5,11H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3924028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).