3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid

C11H9Cl2N3O2 — CID 82369431

IUPAC3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H9Cl2N3O2/c12-7-1-3-9(13)10(5-7)16-6-8(14-15-16)2-4-11(17)18/h1,3,5-6H,2,4H2,(H,17,18)
InChIKeyGDSIECRBPROCTJ-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.59
Rot. Bonds4

About 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid

3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid (PubChem CID 82369431) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
PubChem CID82369431
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Name3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H9Cl2N3O2/c12-7-1-3-9(13)10(5-7)16-6-8(14-15-16)2-4-11(17)18/h1,3,5-6H,2,4H2,(H,17,18)
InChIKeyGDSIECRBPROCTJ-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

5-[1-(2,5-dichlorophenyl)triazol-4-yl]pentanoic acid
CID 104538584
4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole
CID 62401728
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
2-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107528876
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460478
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441
3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
CID 82369417
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
CID 114257631

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid (CID 82369431) is 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is GDSIECRBPROCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c12-7-1-3-9(13)10(5-7)16-6-8(14-15-16)2-4-11(17)18/h1,3,5-6H,2,4H2,(H,17,18).
What are the key properties of 3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid?
3-[1-(2,5-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-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).