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

C25H25N5O3S — CID 2118205

IUPACmethyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1cccnc1
InChIInChI=1S/C25H25N5O3S/c1-5-29-23(19-7-6-12-26-14-19)27-28-25(29)34-15-22(31)21-13-16(2)30(17(21)3)20-10-8-18(9-11-20)24(32)33-4/h6-14H,5,15H2,1-4H3
InChIKeyMIMYRWXDGHHRJG-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.53
Rot. Bonds8

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

methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 2118205) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID2118205
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Namemethyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1cccnc1
InChIInChI=1S/C25H25N5O3S/c1-5-29-23(19-7-6-12-26-14-19)27-28-25(29)34-15-22(31)21-13-16(2)30(17(21)3)20-10-8-18(9-11-20)24(32)33-4/h6-14H,5,15H2,1-4H3
InChIKeyMIMYRWXDGHHRJG-UHFFFAOYSA-N
XLogP4.53
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-({5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755953
2-[[4-(2-Methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084350
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3386810
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
Methyl 4-[2-(4-amino-5-(4-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 662998
Methyl 4-[2-(4-(3-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 1163944
ethyl 4-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
CID 1241962
4-({[4-(4-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
CID 1272977
ethyl 4-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2078703
methyl 4-{2,5-dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5728288
4-[({[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
CID 2979715

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of 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) is methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1cccnc1.
What is the InChIKey of methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is MIMYRWXDGHHRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-5-29-23(19-7-6-12-26-14-19)27-28-25(29)34-15-22(31)21-13-16(2)30(17(21)3)20-10-8-18(9-11-20)24(32)33-4/h6-14H,5,15H2,1-4H3.
What are the key properties of methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 475.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 2118205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).