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

C15H14FN5 — CID 612114

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C15H14FN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-14(16)4-6-15/h3-10H,1-2H3
InChIKeyZAXHAJYGMOBJSA-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.71
Rot. Bonds3

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

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 612114) has the molecular formula C15H14FN5 and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID612114
Molecular FormulaC15H14FN5
Molecular Weight283.31 g/mol
Exact Mass283.12
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C15H14FN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-14(16)4-6-15/h3-10H,1-2H3
InChIKeyZAXHAJYGMOBJSA-UHFFFAOYSA-N
XLogP2.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.71
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 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 612114) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is ZAXHAJYGMOBJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)15-5-3-14(16)4-6-15/h3-10H,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 283.31 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 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 612114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).