3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid

C14H15N3O4 — CID 107460460

IUPAC3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C14H15N3O4/c18-14(19)5-2-10-9-17(16-15-10)11-3-4-12-13(8-11)21-7-1-6-20-12/h3-4,8-9H,1-2,5-7H2,(H,18,19)
InChIKeyQTRFUGZAQXPGNZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.45
Rot. Bonds4

About 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid

3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid (PubChem CID 107460460) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
PubChem CID107460460
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C14H15N3O4/c18-14(19)5-2-10-9-17(16-15-10)11-3-4-12-13(8-11)21-7-1-6-20-12/h3-4,8-9H,1-2,5-7H2,(H,18,19)
InChIKeyQTRFUGZAQXPGNZ-UHFFFAOYSA-N
XLogP1.45
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 62401184
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
CID 106220486
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
CID 116734811
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
CID 66206289
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid (CID 107460460) is 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc3c(c2)OCCCO3)nn1.
What is the InChIKey of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid?
The InChIKey is QTRFUGZAQXPGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-14(19)5-2-10-9-17(16-15-10)11-3-4-12-13(8-11)21-7-1-6-20-12/h3-4,8-9H,1-2,5-7H2,(H,18,19).
What are the key properties of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid?
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).