3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid

C12H12IN3O2 — CID 114257631

IUPAC3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1ccc(I)cc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C12H12IN3O2/c1-8-2-3-9(13)6-11(8)16-7-10(14-15-16)4-5-12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyGADSQAPREFLOSA-UHFFFAOYSA-N
MW357.15 g/mol
LogP2.20
Rot. Bonds4

About 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid

3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid (PubChem CID 114257631) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
PubChem CID114257631
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Name3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1ccc(I)cc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C12H12IN3O2/c1-8-2-3-9(13)6-11(8)16-7-10(14-15-16)4-5-12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyGADSQAPREFLOSA-UHFFFAOYSA-N
XLogP2.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
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-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
CID 82369393

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid (CID 114257631) is 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid is Cc1ccc(I)cc1-n1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is GADSQAPREFLOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c1-8-2-3-9(13)6-11(8)16-7-10(14-15-16)4-5-12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid?
3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 357.15 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 114257631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).