3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid

C11H9Cl2N3O2 — CID 82369407

IUPAC3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cc(Cl)cc(Cl)c2)nn1
InChIInChI=1S/C11H9Cl2N3O2/c12-7-3-8(13)5-10(4-7)16-6-9(14-15-16)1-2-11(17)18/h3-6H,1-2H2,(H,17,18)
InChIKeyICDRICDKNZUMBL-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.59
Rot. Bonds4

About 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid

3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid (PubChem CID 82369407) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
PubChem CID82369407
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Name3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cc(Cl)cc(Cl)c2)nn1
InChIInChI=1S/C11H9Cl2N3O2/c12-7-3-8(13)5-10(4-7)16-6-9(14-15-16)1-2-11(17)18/h3-6H,1-2H2,(H,17,18)
InChIKeyICDRICDKNZUMBL-UHFFFAOYSA-N
XLogP2.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
CID 107588962
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460478
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
CID 82369393
3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
CID 82369420
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid (CID 82369407) is 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2cc(Cl)cc(Cl)c2)nn1.
What is the InChIKey of 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is ICDRICDKNZUMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c12-7-3-8(13)5-10(4-7)16-6-9(14-15-16)1-2-11(17)18/h3-6H,1-2H2,(H,17,18).
What are the key properties of 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid?
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).