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

C22H20FN5O — CID 6860057

IUPAC(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C22H20FN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)20-7-9-21(10-8-20)29-13-18-5-3-4-6-22(18)23/h3-12,14-15H,13H2,1-2H3/b26-12+
InChIKeyNTVWKXIFLUEAAW-RPPGKUMJSA-N
MW389.43 g/mol
LogP4.29
Rot. Bonds6

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

(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6860057) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is (E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6860057
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C22H20FN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)20-7-9-21(10-8-20)29-13-18-5-3-4-6-22(18)23/h3-12,14-15H,13H2,1-2H3/b26-12+
InChIKeyNTVWKXIFLUEAAW-RPPGKUMJSA-N
XLogP4.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6860057) is (E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of (E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is NTVWKXIFLUEAAW-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)20-7-9-21(10-8-20)29-13-18-5-3-4-6-22(18)23/h3-12,14-15H,13H2,1-2H3/b26-12+.
What are the key properties of (E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 389.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6860057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).