(E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

C15H13BrFN5 — CID 6860032

IUPAC(E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFN5/c1-10-5-12(7-20-21-8-18-19-9-21)11(2)22(10)15-4-3-13(16)6-14(15)17/h3-9H,1-2H3/b20-7+
InChIKeyIGZLIFXDFFFYLQ-IFRROFPPSA-N
MW362.21 g/mol
LogP3.47
Rot. Bonds3

About (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6860032) has the molecular formula C15H13BrFN5 and a molecular weight of 362.21 g/mol. Its IUPAC name is (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6860032
Molecular FormulaC15H13BrFN5
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name(E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFN5/c1-10-5-12(7-20-21-8-18-19-9-21)11(2)22(10)15-4-3-13(16)6-14(15)17/h3-9H,1-2H3/b20-7+
InChIKeyIGZLIFXDFFFYLQ-IFRROFPPSA-N
XLogP3.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6860032) is (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Br)cc1F.
What is the InChIKey of (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is IGZLIFXDFFFYLQ-IFRROFPPSA-N. The full InChI is InChI=1S/C15H13BrFN5/c1-10-5-12(7-20-21-8-18-19-9-21)11(2)22(10)15-4-3-13(16)6-14(15)17/h3-9H,1-2H3/b20-7+.
What are the key properties of (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 362.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6860032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).