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

C18H12F2N6O3 — CID 162722265

IUPAC3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1
InChIInChI=1S/C18H12F2N6O3/c19-14(20)17-23-22-16(29-17)11-6-4-10(5-7-11)9-26-24-15(21-25-26)12-2-1-3-13(8-12)18(27)28/h1-8,14H,9H2,(H,27,28)
InChIKeyMHGUXAQNFYIAQZ-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.07
Rot. Bonds6

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

3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid (PubChem CID 162722265) has the molecular formula C18H12F2N6O3 and a molecular weight of 398.33 g/mol. Its IUPAC name is 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid
PubChem CID162722265
Molecular FormulaC18H12F2N6O3
Molecular Weight398.33 g/mol
Exact Mass398.09
IUPAC Name3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1
InChIInChI=1S/C18H12F2N6O3/c19-14(20)17-23-22-16(29-17)11-6-4-10(5-7-11)9-26-24-15(21-25-26)12-2-1-3-13(8-12)18(27)28/h1-8,14H,9H2,(H,27,28)
InChIKeyMHGUXAQNFYIAQZ-UHFFFAOYSA-N
XLogP3.07
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid with MolForge

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Related Compounds

[3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 162721913
2-(Difluoromethyl)-5-[4-[[5-[4-(piperidin-1-ylmethyl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162721981
3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-N-ethylbenzamide
CID 162722008
3-(2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2H-tetrazol-5-yl)benzamide
CID 162722055
2-(Difluoromethyl)-5-[4-[[5-(1-phenylcyclopropyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722093
2-(Difluoromethyl)-5-[4-[[5-(2-fluorophenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722146
4-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one
CID 162722186
3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]benzamide
CID 162722193
1-[3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]ethanone
CID 162722285
[3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 162722453
4-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide
CID 162722476
4-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenol
CID 162722578

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid (CID 162722265) is 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1.
What is the InChIKey of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid?
The InChIKey is MHGUXAQNFYIAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N6O3/c19-14(20)17-23-22-16(29-17)11-6-4-10(5-7-11)9-26-24-15(21-25-26)12-2-1-3-13(8-12)18(27)28/h1-8,14H,9H2,(H,27,28).
What are the key properties of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid?
3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid has a molecular weight of 398.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 162722265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).