3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine

C23H15F5N6O2 — CID 66849852

IUPAC3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccccc4-n4cncn4)n3c2)cc1
InChIInChI=1S/C23H15F5N6O2/c24-22(25,35-12-17-3-1-2-4-19(17)34-14-29-13-30-34)21-32-31-20-10-7-16(11-33(20)21)15-5-8-18(9-6-15)36-23(26,27)28/h1-11,13-14H,12H2
InChIKeyBXZYSAOGJIKDNO-UHFFFAOYSA-N
MW502.40 g/mol
LogP5.14
Rot. Bonds7

About 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66849852) has the molecular formula C23H15F5N6O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66849852
Molecular FormulaC23H15F5N6O2
Molecular Weight502.40 g/mol
Exact Mass502.12
IUPAC Name3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccccc4-n4cncn4)n3c2)cc1
InChIInChI=1S/C23H15F5N6O2/c24-22(25,35-12-17-3-1-2-4-19(17)34-14-29-13-30-34)21-32-31-20-10-7-16(11-33(20)21)15-5-8-18(9-6-15)36-23(26,27)28/h1-11,13-14H,12H2
InChIKeyBXZYSAOGJIKDNO-UHFFFAOYSA-N
XLogP5.14
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 66849852) is 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccccc4-n4cncn4)n3c2)cc1.
What is the InChIKey of 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BXZYSAOGJIKDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N6O2/c24-22(25,35-12-17-3-1-2-4-19(17)34-14-29-13-30-34)21-32-31-20-10-7-16(11-33(20)21)15-5-8-18(9-6-15)36-23(26,27)28/h1-11,13-14H,12H2.
What are the key properties of 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 502.40 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[[2-(1,2,4-triazol-1-yl)phenyl]methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66849852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).