3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid

C10H15N3O3 — CID 74250590

IUPAC3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C10H15N3O3/c14-9(15)2-1-8-11-10(13-12-8)7-3-5-16-6-4-7/h7H,1-6H2,(H,14,15)(H,11,12,13)
InChIKeyMSOWGTOOVLNASU-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.72
Rot. Bonds4

About 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid

3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 74250590) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
PubChem CID74250590
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C10H15N3O3/c14-9(15)2-1-8-11-10(13-12-8)7-3-5-16-6-4-7/h7H,1-6H2,(H,14,15)(H,11,12,13)
InChIKeyMSOWGTOOVLNASU-UHFFFAOYSA-N
XLogP0.72
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-[5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl]acetate
CID 126836891
5-(Tetrahydropyran-4-yl)-1,2,4-triazole-3-carboxylic acid ethyl ester
CID 63381375
2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 115027274
2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid
CID 18739522
3-methyl-5-(tetrahydro-2H-pyran-4-yl)-4H-1,2,4-triazole
CID 62906574
3-[(Tetrahydro-2H-pyran-3-yl)methyl]-1H-1,2,4-triazole-5-carboxylic acid
CID 90351246
2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
CID 123900234
ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate
CID 166806327
5-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazole
CID 53631365
3-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 61345339
3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 61345537
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 61346147

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid (CID 74250590) is 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid is O=C(O)CCc1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The InChIKey is MSOWGTOOVLNASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c14-9(15)2-1-8-11-10(13-12-8)7-3-5-16-6-4-7/h7H,1-6H2,(H,14,15)(H,11,12,13).
What are the key properties of 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 74250590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).