5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol

C16H13N3O4 — CID 11616568

IUPAC5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cc1O
InChIInChI=1S/C16H13N3O4/c1-21-14-4-2-10(6-13(14)20)12-8-19(18-17-12)11-3-5-15-16(7-11)23-9-22-15/h2-8,20H,9H2,1H3
InChIKeyNPGZYGGYWYMJHK-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.38
Rot. Bonds3

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

5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol (PubChem CID 11616568) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol
PubChem CID11616568
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cc1O
InChIInChI=1S/C16H13N3O4/c1-21-14-4-2-10(6-13(14)20)12-8-19(18-17-12)11-3-5-15-16(7-11)23-9-22-15/h2-8,20H,9H2,1H3
InChIKeyNPGZYGGYWYMJHK-UHFFFAOYSA-N
XLogP2.38
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol (CID 11616568) is 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol is COc1ccc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cc1O.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol?
The InChIKey is NPGZYGGYWYMJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-21-14-4-2-10(6-13(14)20)12-8-19(18-17-12)11-3-5-15-16(7-11)23-9-22-15/h2-8,20H,9H2,1H3.
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol?
5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol has a molecular weight of 311.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxyphenol is sourced from PubChem (CID 11616568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).