2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone

C24H19F2N5O — CID 71586324

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CC(c2ccccn2)C1
InChIInChI=1S/C24H19F2N5O/c25-19-8-4-16(5-9-19)23-28-24(17-6-10-20(26)11-7-17)31(29-23)15-22(32)30-13-18(14-30)21-3-1-2-12-27-21/h1-12,18H,13-15H2
InChIKeyQHGVEUFFJYEPIT-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.91
Rot. Bonds5

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone (PubChem CID 71586324) has the molecular formula C24H19F2N5O and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone
PubChem CID71586324
Molecular FormulaC24H19F2N5O
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CC(c2ccccn2)C1
InChIInChI=1S/C24H19F2N5O/c25-19-8-4-16(5-9-19)23-28-24(17-6-10-20(26)11-7-17)31(29-23)15-22(32)30-13-18(14-30)21-3-1-2-12-27-21/h1-12,18H,13-15H2
InChIKeyQHGVEUFFJYEPIT-UHFFFAOYSA-N
XLogP3.91
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone (CID 71586324) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CC(c2ccccn2)C1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone?
The InChIKey is QHGVEUFFJYEPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O/c25-19-8-4-16(5-9-19)23-28-24(17-6-10-20(26)11-7-17)31(29-23)15-22(32)30-13-18(14-30)21-3-1-2-12-27-21/h1-12,18H,13-15H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone has a molecular weight of 431.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone is sourced from PubChem (CID 71586324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).