methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate

C18H15FN4O2 — CID 57335259

IUPACmethyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(/C=C/c2c(-c3ccc(F)cc3)nnn2C)nc1
InChIInChI=1S/C18H15FN4O2/c1-23-16(17(21-22-23)12-3-6-14(19)7-4-12)10-9-15-8-5-13(11-20-15)18(24)25-2/h3-11H,1-2H3/b10-9+
InChIKeyRHHRQRHHMKAUAV-MDZDMXLPSA-N
MW338.34 g/mol
LogP2.97
Rot. Bonds4

About methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate

methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate (PubChem CID 57335259) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate
PubChem CID57335259
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Namemethyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(/C=C/c2c(-c3ccc(F)cc3)nnn2C)nc1
InChIInChI=1S/C18H15FN4O2/c1-23-16(17(21-22-23)12-3-6-14(19)7-4-12)10-9-15-8-5-13(11-20-15)18(24)25-2/h3-11H,1-2H3/b10-9+
InChIKeyRHHRQRHHMKAUAV-MDZDMXLPSA-N
XLogP2.97
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate (CID 57335259) is methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate is COC(=O)c1ccc(/C=C/c2c(-c3ccc(F)cc3)nnn2C)nc1.
What is the InChIKey of methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate?
The InChIKey is RHHRQRHHMKAUAV-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-23-16(17(21-22-23)12-3-6-14(19)7-4-12)10-9-15-8-5-13(11-20-15)18(24)25-2/h3-11H,1-2H3/b10-9+.
What are the key properties of methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate?
methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate has a molecular weight of 338.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]pyridine-3-carboxylate is sourced from PubChem (CID 57335259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).