3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid

C13H13N3O4 — CID 98018882

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C13H13N3O4/c17-12(18)4-3-11-14-13(16-15-11)8-1-2-9-10(7-8)20-6-5-19-9/h1-2,7H,3-6H2,(H,17,18)(H,14,15,16)
InChIKeyRGWGMFCMGVWNAQ-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.26
Rot. Bonds4

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 98018882) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
PubChem CID98018882
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C13H13N3O4/c17-12(18)4-3-11-14-13(16-15-11)8-1-2-9-10(7-8)20-6-5-19-9/h1-2,7H,3-6H2,(H,17,18)(H,14,15,16)
InChIKeyRGWGMFCMGVWNAQ-UHFFFAOYSA-N
XLogP1.26
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185
3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 82476094
3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 56702064
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
CID 84611790
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 6484257
3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 82478918
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride
CID 120566384
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821
3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 11451275
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82306774
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 43114624

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid (CID 98018882) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The InChIKey is RGWGMFCMGVWNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-12(18)4-3-11-14-13(16-15-11)8-1-2-9-10(7-8)20-6-5-19-9/h1-2,7H,3-6H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 98018882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).