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

C14H17N3O2 — CID 82198813

IUPAC3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
SMILESCc1cc(C)cc(-n2nnc(CCC(=O)O)c2C)c1
InChIInChI=1S/C14H17N3O2/c1-9-6-10(2)8-12(7-9)17-11(3)13(15-16-17)4-5-14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyPDCUFOJESCIOBP-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.21
Rot. Bonds4

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

3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid (PubChem CID 82198813) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
PubChem CID82198813
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
SMILESCc1cc(C)cc(-n2nnc(CCC(=O)O)c2C)c1
InChIInChI=1S/C14H17N3O2/c1-9-6-10(2)8-12(7-9)17-11(3)13(15-16-17)4-5-14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyPDCUFOJESCIOBP-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid (CID 82198813) is 3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid is Cc1cc(C)cc(-n2nnc(CCC(=O)O)c2C)c1.
What is the InChIKey of 3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid?
The InChIKey is PDCUFOJESCIOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-6-10(2)8-12(7-9)17-11(3)13(15-16-17)4-5-14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid?
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.21, 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-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid is sourced from PubChem (CID 82198813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).