2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid

C14H14N4O5 — CID 120698505

IUPAC2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C14H14N4O5/c19-13(20)8-18-7-10(16-17-18)6-15-14(21)9-1-2-11-12(5-9)23-4-3-22-11/h1-2,5,7H,3-4,6,8H2,(H,15,21)(H,19,20)
InChIKeyVBHAEYZEEXWAAU-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.06
Rot. Bonds5

About 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 120698505) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
PubChem CID120698505
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C14H14N4O5/c19-13(20)8-18-7-10(16-17-18)6-15-14(21)9-1-2-11-12(5-9)23-4-3-22-11/h1-2,5,7H,3-4,6,8H2,(H,15,21)(H,19,20)
InChIKeyVBHAEYZEEXWAAU-UHFFFAOYSA-N
XLogP0.06
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313813
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672
2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 113313868
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid (CID 120698505) is 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is VBHAEYZEEXWAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c19-13(20)8-18-7-10(16-17-18)6-15-14(21)9-1-2-11-12(5-9)23-4-3-22-11/h1-2,5,7H,3-4,6,8H2,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 318.29 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).