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

C17H14F2N4O4 — CID 156565668

IUPAC2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2cccc(O)c2O)n[nH]1)c1ccccc1OC(F)F
InChIInChI=1S/C17H14F2N4O4/c18-17(19)27-12-7-2-1-4-9(12)16(26)20-8-13-21-15(23-22-13)10-5-3-6-11(24)14(10)25/h1-7,17,24-25H,8H2,(H,20,26)(H,21,22,23)
InChIKeyFATCLCMXNHTINM-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.41
Rot. Bonds6

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

2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 156565668) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID156565668
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC Name2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2cccc(O)c2O)n[nH]1)c1ccccc1OC(F)F
InChIInChI=1S/C17H14F2N4O4/c18-17(19)27-12-7-2-1-4-9(12)16(26)20-8-13-21-15(23-22-13)10-5-3-6-11(24)14(10)25/h1-7,17,24-25H,8H2,(H,20,26)(H,21,22,23)
InChIKeyFATCLCMXNHTINM-UHFFFAOYSA-N
XLogP2.41
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 156565668) is 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is O=C(NCc1nc(-c2cccc(O)c2O)n[nH]1)c1ccccc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is FATCLCMXNHTINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c18-17(19)27-12-7-2-1-4-9(12)16(26)20-8-13-21-15(23-22-13)10-5-3-6-11(24)14(10)25/h1-7,17,24-25H,8H2,(H,20,26)(H,21,22,23).
What are the key properties of 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 376.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 156565668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).