3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid

C13H15N3O2 — CID 82369423

IUPAC3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid
SMILESCc1cccc(C)c1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C13H15N3O2/c1-9-4-3-5-10(2)13(9)16-8-11(14-15-16)6-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyIDWRQSFSOJQTHT-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds4

About 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid

3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid (PubChem CID 82369423) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid
PubChem CID82369423
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid
SMILESCc1cccc(C)c1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C13H15N3O2/c1-9-4-3-5-10(2)13(9)16-8-11(14-15-16)6-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyIDWRQSFSOJQTHT-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzyl-1H-1,2,3-triazol-4-yl)acetic acid
CID 24752099
9-[1-(4-Methylphenyl)triazol-4-yl]nonanoic acid
CID 24816473
3-(1-phenyl-1H-1,2,3-triazol-4-yl)propanoic acid
CID 15619013
3-[1-(3-Fluorophenyl)triazol-4-yl]propanoic acid
CID 12461556
(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 15060245
Ethyl 3-(1-phenyltriazol-4-yl)propanoate
CID 15619011
4-(1-Benzyl-1H-1,2,3-triazol-4-yl)butanoic acid
CID 24751958
3-[1-(3,5-Difluorophenyl)triazol-4-yl]propanoic acid
CID 66657646
3-[1-(4-Fluorophenyl)triazol-4-yl]propanoic acid
CID 82369411
Ethyl 2-methyl-3-(1-phenyltriazol-4-yl)propanoate
CID 15619012
[1-(4-Methylphenyl)-1h-1,2,3-triazol-5-yl]acetic acid
CID 24274736
(s)-2-Amino-3-(1-(o-tolyl)-1h-1,2,3-triazol-4-yl)propanoic acid
CID 172432362

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid (CID 82369423) is 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid is Cc1cccc(C)c1-n1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is IDWRQSFSOJQTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-4-3-5-10(2)13(9)16-8-11(14-15-16)6-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid?
3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).