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

C14H17N3O2 — CID 117167549

IUPAC2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1ccccc1-n1cc(CC(C)(C)C(=O)O)nn1
InChIInChI=1S/C14H17N3O2/c1-10-6-4-5-7-12(10)17-9-11(15-16-17)8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyPNZQBRIDLAXULM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.23
Rot. Bonds4

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

2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid (PubChem CID 117167549) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid
PubChem CID117167549
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1ccccc1-n1cc(CC(C)(C)C(=O)O)nn1
InChIInChI=1S/C14H17N3O2/c1-10-6-4-5-7-12(10)17-9-11(15-16-17)8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyPNZQBRIDLAXULM-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid (CID 117167549) is 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid is Cc1ccccc1-n1cc(CC(C)(C)C(=O)O)nn1.
What is the InChIKey of 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is PNZQBRIDLAXULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-6-4-5-7-12(10)17-9-11(15-16-17)8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid?
2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 117167549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).