methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C18H19N5O3S — CID 2435923

IUPACmethyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1
InChIInChI=1S/C18H19N5O3S/c1-10-8-14(15(24)9-27-18-20-17(19)21-22-18)11(2)23(10)13-6-4-12(5-7-13)16(25)26-3/h4-8H,9H2,1-3H3,(H3,19,20,21,22)
InChIKeyWPGIAVGYGIEMOW-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.56
Rot. Bonds6

About methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 2435923) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID2435923
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Namemethyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1
InChIInChI=1S/C18H19N5O3S/c1-10-8-14(15(24)9-27-18-20-17(19)21-22-18)11(2)23(10)13-6-4-12(5-7-13)16(25)26-3/h4-8H,9H2,1-3H3,(H3,19,20,21,22)
InChIKeyWPGIAVGYGIEMOW-UHFFFAOYSA-N
XLogP2.56
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 5217124
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 8010905
methyl 4-[3-[2-(1-ethylimidazol-2-yl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 25416181
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2528117
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
dimethyl 5-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18079245
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4819770
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
CID 18280705
methyl 4-[2,5-dimethyl-3-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4812109
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47046551
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 2435923) is methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is WPGIAVGYGIEMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-10-8-14(15(24)9-27-18-20-17(19)21-22-18)11(2)23(10)13-6-4-12(5-7-13)16(25)26-3/h4-8H,9H2,1-3H3,(H3,19,20,21,22).
What are the key properties of methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 385.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 2435923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).