(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone

C19H14FN5O — CID 6903027

IUPAC(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
SMILESCc1c(/C=N/n2cnnc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H14FN5O/c1-13-16(10-23-24-11-21-22-12-24)17-4-2-3-9-25(17)18(13)19(26)14-5-7-15(20)8-6-14/h2-12H,1H3/b23-10+
InChIKeyWFXPRHQFNJQOJB-AUEPDCJTSA-N
MW347.35 g/mol
LogP3.09
Rot. Bonds4

About (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone

(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone (PubChem CID 6903027) has the molecular formula C19H14FN5O and a molecular weight of 347.35 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
PubChem CID6903027
Molecular FormulaC19H14FN5O
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Name(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
SMILESCc1c(/C=N/n2cnnc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H14FN5O/c1-13-16(10-23-24-11-21-22-12-24)17-4-2-3-9-25(17)18(13)19(26)14-5-7-15(20)8-6-14/h2-12H,1H3/b23-10+
InChIKeyWFXPRHQFNJQOJB-AUEPDCJTSA-N
XLogP3.09
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone (CID 6903027) is (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone is Cc1c(/C=N/n2cnnc2)c2ccccn2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone?
The InChIKey is WFXPRHQFNJQOJB-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H14FN5O/c1-13-16(10-23-24-11-21-22-12-24)17-4-2-3-9-25(17)18(13)19(26)14-5-7-15(20)8-6-14/h2-12H,1H3/b23-10+.
What are the key properties of (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone?
(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone has a molecular weight of 347.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone is sourced from PubChem (CID 6903027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).