3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid

C19H13F2N5O3 — CID 162443100

IUPAC3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1
InChIInChI=1S/C19H13F2N5O3/c20-16(21)18-24-23-17(29-18)12-6-4-11(5-7-12)9-26-10-15(22-25-26)13-2-1-3-14(8-13)19(27)28/h1-8,10,16H,9H2,(H,27,28)
InChIKeyKISNVRDDDBRJSL-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.68
Rot. Bonds6

About 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid

3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid (PubChem CID 162443100) has the molecular formula C19H13F2N5O3 and a molecular weight of 397.34 g/mol. Its IUPAC name is 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid
PubChem CID162443100
Molecular FormulaC19H13F2N5O3
Molecular Weight397.34 g/mol
Exact Mass397.10
IUPAC Name3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1
InChIInChI=1S/C19H13F2N5O3/c20-16(21)18-24-23-17(29-18)12-6-4-11(5-7-12)9-26-10-15(22-25-26)13-2-1-3-14(8-13)19(27)28/h1-8,10,16H,9H2,(H,27,28)
InChIKeyKISNVRDDDBRJSL-UHFFFAOYSA-N
XLogP3.68
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid (CID 162443100) is 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1.
What is the InChIKey of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid?
The InChIKey is KISNVRDDDBRJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O3/c20-16(21)18-24-23-17(29-18)12-6-4-11(5-7-12)9-26-10-15(22-25-26)13-2-1-3-14(8-13)19(27)28/h1-8,10,16H,9H2,(H,27,28).
What are the key properties of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid?
3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid has a molecular weight of 397.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162443100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).