3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid

C18H17F2N3O3 — CID 70901157

IUPAC3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2CN=NN2c2ccccc2)c(F)c1
InChIInChI=1S/C18H17F2N3O3/c19-15-8-12(6-7-17(24)25)9-16(20)18(15)26-11-14-10-21-22-23(14)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,24,25)
InChIKeyTYKPVAIHVPXGHR-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.62
Rot. Bonds7

About 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 70901157) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid
PubChem CID70901157
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2CN=NN2c2ccccc2)c(F)c1
InChIInChI=1S/C18H17F2N3O3/c19-15-8-12(6-7-17(24)25)9-16(20)18(15)26-11-14-10-21-22-23(14)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,24,25)
InChIKeyTYKPVAIHVPXGHR-UHFFFAOYSA-N
XLogP3.62
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid (CID 70901157) is 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCC2CN=NN2c2ccccc2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid?
The InChIKey is TYKPVAIHVPXGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c19-15-8-12(6-7-17(24)25)9-16(20)18(15)26-11-14-10-21-22-23(14)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,24,25).
What are the key properties of 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 361.35 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 70901157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).