5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid

C16H9F4N3O2 — CID 56769221

IUPAC5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cc(F)cc(F)c2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H9F4N3O2/c17-10-1-8(2-11(18)5-10)7-23-15(14(16(24)25)21-22-23)9-3-12(19)6-13(20)4-9/h1-6H,7H2,(H,24,25)
InChIKeyHMWIWDHEMIHXGM-UHFFFAOYSA-N
MW351.26 g/mol
LogP3.25
Rot. Bonds4

About 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid

5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 56769221) has the molecular formula C16H9F4N3O2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID56769221
Molecular FormulaC16H9F4N3O2
Molecular Weight351.26 g/mol
Exact Mass351.06
IUPAC Name5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cc(F)cc(F)c2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H9F4N3O2/c17-10-1-8(2-11(18)5-10)7-23-15(14(16(24)25)21-22-23)9-3-12(19)6-13(20)4-9/h1-6H,7H2,(H,24,25)
InChIKeyHMWIWDHEMIHXGM-UHFFFAOYSA-N
XLogP3.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid (CID 56769221) is 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cc(F)cc(F)c2)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is HMWIWDHEMIHXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3O2/c17-10-1-8(2-11(18)5-10)7-23-15(14(16(24)25)21-22-23)9-3-12(19)6-13(20)4-9/h1-6H,7H2,(H,24,25).
What are the key properties of 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid?
5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 351.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56769221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).