5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile

C22H15F2N5O — CID 122479651

IUPAC5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCc2cc(C(F)(F)c3ccccc3)ccn2)c1
InChIInChI=1S/C22H15F2N5O/c23-22(24,16-6-2-1-3-7-16)17-9-10-26-18(12-17)14-30-19-8-4-5-15(11-19)21-20(13-25)27-29-28-21/h1-12H,14H2,(H,27,28,29)
InChIKeyOJXAAMPUERHYQC-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.46
Rot. Bonds6

About 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479651) has the molecular formula C22H15F2N5O and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479651
Molecular FormulaC22H15F2N5O
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCc2cc(C(F)(F)c3ccccc3)ccn2)c1
InChIInChI=1S/C22H15F2N5O/c23-22(24,16-6-2-1-3-7-16)17-9-10-26-18(12-17)14-30-19-8-4-5-15(11-19)21-20(13-25)27-29-28-21/h1-12H,14H2,(H,27,28,29)
InChIKeyOJXAAMPUERHYQC-UHFFFAOYSA-N
XLogP4.46
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479651) is 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OCc2cc(C(F)(F)c3ccccc3)ccn2)c1.
What is the InChIKey of 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is OJXAAMPUERHYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O/c23-22(24,16-6-2-1-3-7-16)17-9-10-26-18(12-17)14-30-19-8-4-5-15(11-19)21-20(13-25)27-29-28-21/h1-12H,14H2,(H,27,28,29).
What are the key properties of 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 403.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-[difluoro(phenyl)methyl]-2-pyridinyl]methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).