[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol

C18H17N3O4 — CID 56769361

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol
SMILESCOc1cccc(-c2c(CO)nnn2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17N3O4/c1-23-14-4-2-3-12(9-14)18-15(11-22)19-20-21(18)13-5-6-16-17(10-13)25-8-7-24-16/h2-6,9-10,22H,7-8,11H2,1H3
InChIKeyXXBPJLAZKJGZEH-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.21
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol (PubChem CID 56769361) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol
PubChem CID56769361
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol
SMILESCOc1cccc(-c2c(CO)nnn2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17N3O4/c1-23-14-4-2-3-12(9-14)18-15(11-22)19-20-21(18)13-5-6-16-17(10-13)25-8-7-24-16/h2-6,9-10,22H,7-8,11H2,1H3
InChIKeyXXBPJLAZKJGZEH-UHFFFAOYSA-N
XLogP2.21
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol (CID 56769361) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol is COc1cccc(-c2c(CO)nnn2-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol?
The InChIKey is XXBPJLAZKJGZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-23-14-4-2-3-12(9-14)18-15(11-22)19-20-21(18)13-5-6-16-17(10-13)25-8-7-24-16/h2-6,9-10,22H,7-8,11H2,1H3.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol has a molecular weight of 339.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol is sourced from PubChem (CID 56769361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).