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

C26H26F2N4O4 — CID 156804867

IUPAC2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
SMILESCC.O=C(NCc1nc(-c2cccc(OCc3ccccc3)c2O)n[nH]1)c1ccccc1OC(F)F
InChIInChI=1S/C24H20F2N4O4.C2H6/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;1-2/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30);1-2H3
InChIKeyZCJMRUNKLUSHTJ-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.31
Rot. Bonds9

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

2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane (PubChem CID 156804867) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
PubChem CID156804867
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
SMILESCC.O=C(NCc1nc(-c2cccc(OCc3ccccc3)c2O)n[nH]1)c1ccccc1OC(F)F
InChIInChI=1S/C24H20F2N4O4.C2H6/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;1-2/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30);1-2H3
InChIKeyZCJMRUNKLUSHTJ-UHFFFAOYSA-N
XLogP5.31
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.31
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;ethane?
The IUPAC name of 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane (CID 156804867) is 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane.
What is the SMILES notation for 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane?
The canonical SMILES for 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane is CC.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;ethane?
The InChIKey is ZCJMRUNKLUSHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4.C2H6/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;1-2/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30);1-2H3.
What are the key properties of 2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane?
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane has a molecular weight of 496.51 g/mol, XLogP of 5.31, 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;ethane is sourced from PubChem (CID 156804867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).