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

C12H12ClN3O2 — CID 82369388

IUPAC3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1cc(Cl)ccc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C12H12ClN3O2/c1-8-6-9(13)2-4-11(8)16-7-10(14-15-16)3-5-12(17)18/h2,4,6-7H,3,5H2,1H3,(H,17,18)
InChIKeyKJIPUXWXPULKIP-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.25
Rot. Bonds4

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

3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid (PubChem CID 82369388) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid
PubChem CID82369388
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1cc(Cl)ccc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C12H12ClN3O2/c1-8-6-9(13)2-4-11(8)16-7-10(14-15-16)3-5-12(17)18/h2,4,6-7H,3,5H2,1H3,(H,17,18)
InChIKeyKJIPUXWXPULKIP-UHFFFAOYSA-N
XLogP2.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-phenyl-1H-1,2,3-triazol-4-yl)propanoic acid
CID 15619013
3-[1-(3-Chlorophenyl)triazol-4-yl]propanoic acid
CID 12461557
(s)-2-Amino-3-(1-(o-tolyl)-1h-1,2,3-triazol-4-yl)propanoic acid
CID 172432362
2-[1-[4-Chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
CID 43671455
2-[3-[4-Chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
CID 43671515
3-[1-(3-Chloro-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 82369390
3-[1-[3-(Trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82369409
3-[1-[2-(Trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82369453
5-[1-[(3-Chloro-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 102858560
2-Amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 102858561
5-[1-[(3-Chloro-4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 103040899
2-Amino-3-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 103040900

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid (CID 82369388) is 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid is Cc1cc(Cl)ccc1-n1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is KJIPUXWXPULKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8-6-9(13)2-4-11(8)16-7-10(14-15-16)3-5-12(17)18/h2,4,6-7H,3,5H2,1H3,(H,17,18).
What are the key properties of 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid?
3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-2-methylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).