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

C13H14N4O4 — CID 116734811

IUPAC2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(-c2ccc3c(c2)OCCO3)nn1)C(=O)O
InChIInChI=1S/C13H14N4O4/c14-10(13(18)19)5-8-7-17(16-15-8)9-1-2-11-12(6-9)21-4-3-20-11/h1-2,6-7,10H,3-5,14H2,(H,18,19)
InChIKeyLZZFVCOGMBLBPN-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.01
Rot. Bonds4

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

2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid (PubChem CID 116734811) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
PubChem CID116734811
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(-c2ccc3c(c2)OCCO3)nn1)C(=O)O
InChIInChI=1S/C13H14N4O4/c14-10(13(18)19)5-8-7-17(16-15-8)9-1-2-11-12(6-9)21-4-3-20-11/h1-2,6-7,10H,3-5,14H2,(H,18,19)
InChIKeyLZZFVCOGMBLBPN-UHFFFAOYSA-N
XLogP-0.01
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]butan-1-amine
CID 106226655
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
CID 106220486
4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 62401184
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
CID 66206289
2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
CID 116734767
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid
CID 116734875
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea
CID 121196049

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid (CID 116734811) is 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid is NC(Cc1cn(-c2ccc3c(c2)OCCO3)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid?
The InChIKey is LZZFVCOGMBLBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-10(13(18)19)5-8-7-17(16-15-8)9-1-2-11-12(6-9)21-4-3-20-11/h1-2,6-7,10H,3-5,14H2,(H,18,19).
What are the key properties of 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid has a molecular weight of 290.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 116734811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).