5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol

C18H17N3O6 — CID 46949028

IUPAC5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2n[nH]c(-c3cc4c(c(OC)c3OC)OCO4)n2)cc1O
InChIInChI=1S/C18H17N3O6/c1-23-12-5-4-9(6-11(12)22)17-19-18(21-20-17)10-7-13-15(27-8-26-13)16(25-3)14(10)24-2/h4-7,22H,8H2,1-3H3,(H,19,20,21)
InChIKeyNJTVSFLQUZKELO-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.60
Rot. Bonds5

About 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol

5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol (PubChem CID 46949028) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol
PubChem CID46949028
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2n[nH]c(-c3cc4c(c(OC)c3OC)OCO4)n2)cc1O
InChIInChI=1S/C18H17N3O6/c1-23-12-5-4-9(6-11(12)22)17-19-18(21-20-17)10-7-13-15(27-8-26-13)16(25-3)14(10)24-2/h4-7,22H,8H2,1-3H3,(H,19,20,21)
InChIKeyNJTVSFLQUZKELO-UHFFFAOYSA-N
XLogP2.60
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol 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 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol?
The IUPAC name of 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol (CID 46949028) is 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol?
The canonical SMILES for 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol is COc1ccc(-c2n[nH]c(-c3cc4c(c(OC)c3OC)OCO4)n2)cc1O.
What is the InChIKey of 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol?
The InChIKey is NJTVSFLQUZKELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-23-12-5-4-9(6-11(12)22)17-19-18(21-20-17)10-7-13-15(27-8-26-13)16(25-3)14(10)24-2/h4-7,22H,8H2,1-3H3,(H,19,20,21).
What are the key properties of 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol?
5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol has a molecular weight of 371.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenol is sourced from PubChem (CID 46949028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).