methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate

C12H11N3O4 — CID 122241226

IUPACmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C12H11N3O4/c1-17-12(16)9-7-15(14-13-9)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7H,4-5H2,1H3
InChIKeyQUOLSDZUZXJCAR-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.83
Rot. Bonds2

About methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate

methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate (PubChem CID 122241226) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
PubChem CID122241226
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namemethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C12H11N3O4/c1-17-12(16)9-7-15(14-13-9)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7H,4-5H2,1H3
InChIKeyQUOLSDZUZXJCAR-UHFFFAOYSA-N
XLogP0.83
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
CID 39088966
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone
CID 166284139
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 43067824
methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate
CID 169052087
2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
CID 116734811
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate (CID 122241226) is methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate is COC(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate?
The InChIKey is QUOLSDZUZXJCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-17-12(16)9-7-15(14-13-9)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate?
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate has a molecular weight of 261.24 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate is sourced from PubChem (CID 122241226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).