1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole

C15H17N3O3 — CID 97144720

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole
SMILESC[C@@]1(c2ncnn2-c2ccc3c(c2)OCCO3)CCCO1
InChIInChI=1S/C15H17N3O3/c1-15(5-2-6-21-15)14-16-10-17-18(14)11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9-10H,2,5-8H2,1H3/t15-/m0/s1
InChIKeyOZDHSPPIVHIKQW-HNNXBMFYSA-N
MW287.32 g/mol
LogP2.06
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole (PubChem CID 97144720) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole
PubChem CID97144720
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole
SMILESC[C@@]1(c2ncnn2-c2ccc3c(c2)OCCO3)CCCO1
InChIInChI=1S/C15H17N3O3/c1-15(5-2-6-21-15)14-16-10-17-18(14)11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9-10H,2,5-8H2,1H3/t15-/m0/s1
InChIKeyOZDHSPPIVHIKQW-HNNXBMFYSA-N
XLogP2.06
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole (CID 97144720) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole is C[C@@]1(c2ncnn2-c2ccc3c(c2)OCCO3)CCCO1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole?
The InChIKey is OZDHSPPIVHIKQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(5-2-6-21-15)14-16-10-17-18(14)11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9-10H,2,5-8H2,1H3/t15-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole has a molecular weight of 287.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 97144720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).