2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

C24H20F2N4O4 — CID 156565654

IUPAC2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2cccc(OCc3ccccc3)c2O)n[nH]1)c1ccccc1OC(F)F
InChIInChI=1S/C24H20F2N4O4/c25-24(26)34-18-11-5-4-9-16(18)23(32)27-13-20-28-22(30-29-20)17-10-6-12-19(21(17)31)33-14-15-7-2-1-3-8-15/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30)
InChIKeyXLOTWBAURABUJM-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.29
Rot. Bonds9

About 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 156565654) has the molecular formula C24H20F2N4O4 and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID156565654
Molecular FormulaC24H20F2N4O4
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2cccc(OCc3ccccc3)c2O)n[nH]1)c1ccccc1OC(F)F
InChIInChI=1S/C24H20F2N4O4/c25-24(26)34-18-11-5-4-9-16(18)23(32)27-13-20-28-22(30-29-20)17-10-6-12-19(21(17)31)33-14-15-7-2-1-3-8-15/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30)
InChIKeyXLOTWBAURABUJM-UHFFFAOYSA-N
XLogP4.29
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 156565654) is 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is O=C(NCc1nc(-c2cccc(OCc3ccccc3)c2O)n[nH]1)c1ccccc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is XLOTWBAURABUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4/c25-24(26)34-18-11-5-4-9-16(18)23(32)27-13-20-28-22(30-29-20)17-10-6-12-19(21(17)31)33-14-15-7-2-1-3-8-15/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30).
What are the key properties of 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 466.44 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 156565654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).