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

C14H17N3O3 — CID 82369460

IUPAC3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid
SMILESCCCOc1ccccc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C14H17N3O3/c1-2-9-20-13-6-4-3-5-12(13)17-10-11(15-16-17)7-8-14(18)19/h3-6,10H,2,7-9H2,1H3,(H,18,19)
InChIKeyKNVKTGDVURTGNV-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.07
Rot. Bonds7

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

3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid (PubChem CID 82369460) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid
PubChem CID82369460
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid
SMILESCCCOc1ccccc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C14H17N3O3/c1-2-9-20-13-6-4-3-5-12(13)17-10-11(15-16-17)7-8-14(18)19/h3-6,10H,2,7-9H2,1H3,(H,18,19)
InChIKeyKNVKTGDVURTGNV-UHFFFAOYSA-N
XLogP2.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate
CID 167919080
1-(2-propoxyphenyl)pyrazole-4-carboxylic acid
CID 82365555
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
1-(2-propoxyphenyl)pyrazole
CID 91373275
3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
CID 82369417
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167556
5-ethyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82200987
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
CID 82369393
5-cyclopropyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82201144

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid (CID 82369460) is 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid is CCCOc1ccccc1-n1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid?
The InChIKey is KNVKTGDVURTGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-9-20-13-6-4-3-5-12(13)17-10-11(15-16-17)7-8-14(18)19/h3-6,10H,2,7-9H2,1H3,(H,18,19).
What are the key properties of 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid?
3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).