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

C17H15N3O3 — CID 162648698

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)OCCO4)nn2)cc1
InChIInChI=1S/C17H15N3O3/c1-21-14-5-2-12(3-6-14)15-11-20(19-18-15)13-4-7-16-17(10-13)23-9-8-22-16/h2-7,10-11H,8-9H2,1H3
InChIKeyGFNXRKVFXDCPON-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.71
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole (PubChem CID 162648698) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole
PubChem CID162648698
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)OCCO4)nn2)cc1
InChIInChI=1S/C17H15N3O3/c1-21-14-5-2-12(3-6-14)15-11-20(19-18-15)13-4-7-16-17(10-13)23-9-8-22-16/h2-7,10-11H,8-9H2,1H3
InChIKeyGFNXRKVFXDCPON-UHFFFAOYSA-N
XLogP2.71
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.71
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)-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole (CID 162648698) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole is COc1ccc(-c2cn(-c3ccc4c(c3)OCCO4)nn2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole?
The InChIKey is GFNXRKVFXDCPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-21-14-5-2-12(3-6-14)15-11-20(19-18-15)13-4-7-16-17(10-13)23-9-8-22-16/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)triazole has a molecular weight of 309.33 g/mol, XLogP of 2.71, 3 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)-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 162648698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).