(E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

C13H10BrN5 — CID 6858852

IUPAC(E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESBrc1ccc(-n2cccc2/C=N/n2cnnc2)cc1
InChIInChI=1S/C13H10BrN5/c14-11-3-5-12(6-4-11)19-7-1-2-13(19)8-17-18-9-15-16-10-18/h1-10H/b17-8+
InChIKeyQKLARDNUOGWASM-CAOOACKPSA-N
MW316.16 g/mol
LogP2.71
Rot. Bonds3

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

(E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858852) has the molecular formula C13H10BrN5 and a molecular weight of 316.16 g/mol. Its IUPAC name is (E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858852
Molecular FormulaC13H10BrN5
Molecular Weight316.16 g/mol
Exact Mass315.01
IUPAC Name(E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESBrc1ccc(-n2cccc2/C=N/n2cnnc2)cc1
InChIInChI=1S/C13H10BrN5/c14-11-3-5-12(6-4-11)19-7-1-2-13(19)8-17-18-9-15-16-10-18/h1-10H/b17-8+
InChIKeyQKLARDNUOGWASM-CAOOACKPSA-N
XLogP2.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858852) is (E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is Brc1ccc(-n2cccc2/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is QKLARDNUOGWASM-CAOOACKPSA-N. The full InChI is InChI=1S/C13H10BrN5/c14-11-3-5-12(6-4-11)19-7-1-2-13(19)8-17-18-9-15-16-10-18/h1-10H/b17-8+.
What are the key properties of (E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[1-(4-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 316.16 g/mol, XLogP of 2.71, 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-bromophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).