ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate

C18H19N5O2 — CID 5391052

IUPACethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)cc1
InChIInChI=1S/C18H19N5O2/c1-4-25-18(24)15-5-7-17(8-6-15)23-13(2)9-16(14(23)3)10-21-22-11-19-20-12-22/h5-12H,4H2,1-3H3/b21-10-
InChIKeyBQHQXVWITSLFQK-FBHDLOMBSA-N
MW337.38 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate

ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate (PubChem CID 5391052) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate
PubChem CID5391052
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Nameethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)cc1
InChIInChI=1S/C18H19N5O2/c1-4-25-18(24)15-5-7-17(8-6-15)23-13(2)9-16(14(23)3)10-21-22-11-19-20-12-22/h5-12H,4H2,1-3H3/b21-10-
InChIKeyBQHQXVWITSLFQK-FBHDLOMBSA-N
XLogP2.74
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
CID 6859195
methyl 4-{2,5-dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5728288
4-[2,5-Dimethyl-3-(1,2,4-triazol-4-yliminomethyl)-1-pyrrolyl]benzoic acid
CID 6858377
ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate
CID 71307855
[2-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2672490
ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate
CID 162649566
methyl 4-[4-[3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propyl]triazol-1-yl]benzoate
CID 168290393
Methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate
CID 4061961
methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6900635
Ethyl 4-[[2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7267566
Ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7267638
Ethyl 4-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]triazol-1-yl]benzoate
CID 177653132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate (CID 5391052) is ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate?
The InChIKey is BQHQXVWITSLFQK-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-4-25-18(24)15-5-7-17(8-6-15)23-13(2)9-16(14(23)3)10-21-22-11-19-20-12-22/h5-12H,4H2,1-3H3/b21-10-.
What are the key properties of ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 5391052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).