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

C12H11Cl2N3O2 — CID 82195620

IUPAC3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3O2/c1-7-11(4-5-12(18)19)15-16-17(7)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyJFZGJEQNFNXCGS-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.90
Rot. Bonds4

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

3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid (PubChem CID 82195620) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
PubChem CID82195620
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3O2/c1-7-11(4-5-12(18)19)15-16-17(7)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyJFZGJEQNFNXCGS-UHFFFAOYSA-N
XLogP2.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
CID 82198090
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199310
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82198813
3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
CID 82197377
3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82196731
2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid
CID 82211936
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 65499842
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid
CID 82362276
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid
CID 120516669

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid (CID 82195620) is 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)nnn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid?
The InChIKey is JFZGJEQNFNXCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-7-11(4-5-12(18)19)15-16-17(7)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5H2,1H3,(H,18,19).
What are the key properties of 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid?
3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid is sourced from PubChem (CID 82195620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).