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

C15H14BrN5 — CID 6858695

IUPAC(E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C15H14BrN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-6-4-3-5-14(15)16/h3-10H,1-2H3/b19-8+
InChIKeyAQNQDBATWOMRCG-UFWORHAWSA-N
MW344.22 g/mol
LogP3.33
Rot. Bonds3

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

(E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858695) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is (E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858695
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name(E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C15H14BrN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-6-4-3-5-14(15)16/h3-10H,1-2H3/b19-8+
InChIKeyAQNQDBATWOMRCG-UFWORHAWSA-N
XLogP3.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.33
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-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858695) is (E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1Br.
What is the InChIKey of (E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is AQNQDBATWOMRCG-UFWORHAWSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-6-4-3-5-14(15)16/h3-10H,1-2H3/b19-8+.
What are the key properties of (E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 344.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).