4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine

C41H32F2N8O3 — CID 160527131

IUPAC4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine
SMILESCOc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.COc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1OC
InChIInChI=1S/C21H17FN4O2.C20H15FN4O/c1-27-18-8-7-17(13-19(18)28-2)26-21(15-9-11-23-12-10-15)20(24-25-26)14-3-5-16(22)6-4-14;1-26-18-8-6-17(7-9-18)25-20(15-10-12-22-13-11-15)19(23-24-25)14-2-4-16(21)5-3-14/h3-13H,1-2H3;2-13H,1H3
InChIKeyQVAZPYYJUODEFA-UHFFFAOYSA-N
MW722.76 g/mol
LogP8.30
Rot. Bonds9

About 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine

4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine (PubChem CID 160527131) has the molecular formula C41H32F2N8O3 and a molecular weight of 722.76 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine
PubChem CID160527131
Molecular FormulaC41H32F2N8O3
Molecular Weight722.76 g/mol
Exact Mass722.26
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine
SMILESCOc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.COc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1OC
InChIInChI=1S/C21H17FN4O2.C20H15FN4O/c1-27-18-8-7-17(13-19(18)28-2)26-21(15-9-11-23-12-10-15)20(24-25-26)14-3-5-16(22)6-4-14;1-26-18-8-6-17(7-9-18)25-20(15-10-12-22-13-11-15)19(23-24-25)14-2-4-16(21)5-3-14/h3-13H,1-2H3;2-13H,1H3
InChIKeyQVAZPYYJUODEFA-UHFFFAOYSA-N
XLogP8.30
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.76
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine (CID 160527131) is 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine is COc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.COc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine?
The InChIKey is QVAZPYYJUODEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2.C20H15FN4O/c1-27-18-8-7-17(13-19(18)28-2)26-21(15-9-11-23-12-10-15)20(24-25-26)14-3-5-16(22)6-4-14;1-26-18-8-6-17(7-9-18)25-20(15-10-12-22-13-11-15)19(23-24-25)14-2-4-16(21)5-3-14/h3-13H,1-2H3;2-13H,1H3.
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine?
4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine has a molecular weight of 722.76 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)triazol-4-yl]pyridine is sourced from PubChem (CID 160527131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).