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

C20H22F2N4O4 — CID 156804928

IUPAC2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
SMILESCC.COc1c(O)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1
InChIInChI=1S/C18H16F2N4O4.C2H6/c1-27-15-11(6-4-7-12(15)25)16-22-14(23-24-16)9-21-17(26)10-5-2-3-8-13(10)28-18(19)20;1-2/h2-8,18,25H,9H2,1H3,(H,21,26)(H,22,23,24);1-2H3
InChIKeyAWWIMGIUTPNAIW-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.74
Rot. Bonds7

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

2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane (PubChem CID 156804928) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
PubChem CID156804928
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
SMILESCC.COc1c(O)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1
InChIInChI=1S/C18H16F2N4O4.C2H6/c1-27-15-11(6-4-7-12(15)25)16-22-14(23-24-16)9-21-17(26)10-5-2-3-8-13(10)28-18(19)20;1-2/h2-8,18,25H,9H2,1H3,(H,21,26)(H,22,23,24);1-2H3
InChIKeyAWWIMGIUTPNAIW-UHFFFAOYSA-N
XLogP3.74
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.74
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-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane?
The IUPAC name of 2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane (CID 156804928) is 2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane.
What is the SMILES notation for 2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane?
The canonical SMILES for 2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane is CC.COc1c(O)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.
What is the InChIKey of 2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane?
The InChIKey is AWWIMGIUTPNAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O4.C2H6/c1-27-15-11(6-4-7-12(15)25)16-22-14(23-24-16)9-21-17(26)10-5-2-3-8-13(10)28-18(19)20;1-2/h2-8,18,25H,9H2,1H3,(H,21,26)(H,22,23,24);1-2H3.
What are the key properties of 2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane?
2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane has a molecular weight of 420.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane is sourced from PubChem (CID 156804928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).