2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol

C17H15N3O5 — CID 46949027

IUPAC2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCOc1ccc(-c2nc(-c3cc(OC)c4c(c3)OCO4)n[nH]2)cc1O
InChIInChI=1S/C17H15N3O5/c1-22-12-4-3-9(5-11(12)21)16-18-17(20-19-16)10-6-13(23-2)15-14(7-10)24-8-25-15/h3-7,21H,8H2,1-2H3,(H,18,19,20)
InChIKeyFKWHMPFOTVHRFD-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.59
Rot. Bonds4

About 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol

2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 46949027) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID46949027
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol
SMILESCOc1ccc(-c2nc(-c3cc(OC)c4c(c3)OCO4)n[nH]2)cc1O
InChIInChI=1S/C17H15N3O5/c1-22-12-4-3-9(5-11(12)21)16-18-17(20-19-16)10-6-13(23-2)15-14(7-10)24-8-25-15/h3-7,21H,8H2,1-2H3,(H,18,19,20)
InChIKeyFKWHMPFOTVHRFD-UHFFFAOYSA-N
XLogP2.59
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol (CID 46949027) is 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol is COc1ccc(-c2nc(-c3cc(OC)c4c(c3)OCO4)n[nH]2)cc1O.
What is the InChIKey of 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is FKWHMPFOTVHRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-22-12-4-3-9(5-11(12)21)16-18-17(20-19-16)10-6-13(23-2)15-14(7-10)24-8-25-15/h3-7,21H,8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol?
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 341.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 46949027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).