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

C16H13N3O3 — CID 11687953

IUPAC1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C16H13N3O3/c1-20-13-5-2-11(3-6-13)14-9-19(18-17-14)12-4-7-15-16(8-12)22-10-21-15/h2-9H,10H2,1H3
InChIKeyXBWIUAVAYMRMCZ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.67
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole (PubChem CID 11687953) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole
PubChem CID11687953
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C16H13N3O3/c1-20-13-5-2-11(3-6-13)14-9-19(18-17-14)12-4-7-15-16(8-12)22-10-21-15/h2-9H,10H2,1H3
InChIKeyXBWIUAVAYMRMCZ-UHFFFAOYSA-N
XLogP2.67
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole 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-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole (CID 11687953) is 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole is COc1ccc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole?
The InChIKey is XBWIUAVAYMRMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-20-13-5-2-11(3-6-13)14-9-19(18-17-14)12-4-7-15-16(8-12)22-10-21-15/h2-9H,10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole?
1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole has a molecular weight of 295.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 11687953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).