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

C14H18N4O3S — CID 2513676

IUPACethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nncn2C)c1C
InChIInChI=1S/C14H18N4O3S/c1-5-21-13(20)11-8(2)12(16-9(11)3)10(19)6-22-14-17-15-7-18(14)4/h7,16H,5-6H2,1-4H3
InChIKeyXUFWJHXGWGRLGY-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.91
Rot. Bonds6

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

ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2513676) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2513676
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Nameethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nncn2C)c1C
InChIInChI=1S/C14H18N4O3S/c1-5-21-13(20)11-8(2)12(16-9(11)3)10(19)6-22-14-17-15-7-18(14)4/h7,16H,5-6H2,1-4H3
InChIKeyXUFWJHXGWGRLGY-UHFFFAOYSA-N
XLogP1.91
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 2,4-dimethyl-5-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7514176
ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3924028
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-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2411325
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 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-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4787012
ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55493848
ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 17391582
ethyl 5-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40689142
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-bromophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3686873

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 2513676) is ethyl 2,4-dimethyl-5-[2-[(4-methyl-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-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nncn2C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XUFWJHXGWGRLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-5-21-13(20)11-8(2)12(16-9(11)3)10(19)6-22-14-17-15-7-18(14)4/h7,16H,5-6H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 1.91, 6 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-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2513676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).