1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole

C18H17N3O5 — CID 73334658

IUPAC1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c3c(c2OC)OCO3)cc1
InChIInChI=1S/C18H17N3O5/c1-22-12-6-4-11(5-7-12)14-9-19-20-21(14)13-8-15(23-2)17-18(16(13)24-3)26-10-25-17/h4-9H,10H2,1-3H3
InChIKeyKAADNOIRUAPIJA-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.69
Rot. Bonds5

About 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole

1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole (PubChem CID 73334658) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole
PubChem CID73334658
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c3c(c2OC)OCO3)cc1
InChIInChI=1S/C18H17N3O5/c1-22-12-6-4-11(5-7-12)14-9-19-20-21(14)13-8-15(23-2)17-18(16(13)24-3)26-10-25-17/h4-9H,10H2,1-3H3
InChIKeyKAADNOIRUAPIJA-UHFFFAOYSA-N
XLogP2.69
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole?
The IUPAC name of 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole (CID 73334658) is 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole is COc1ccc(-c2cnnn2-c2cc(OC)c3c(c2OC)OCO3)cc1.
What is the InChIKey of 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole?
The InChIKey is KAADNOIRUAPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-22-12-6-4-11(5-7-12)14-9-19-20-21(14)13-8-15(23-2)17-18(16(13)24-3)26-10-25-17/h4-9H,10H2,1-3H3.
What are the key properties of 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole?
1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole has a molecular weight of 355.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole is sourced from PubChem (CID 73334658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).