[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C18H16N4O6 — CID 134836093

IUPAC[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2nnnn2-c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C18H16N4O6/c1-24-14-6-10(7-15(25-2)17(14)26-3)16(23)18-19-20-21-22(18)11-4-5-12-13(8-11)28-9-27-12/h4-8H,9H2,1-3H3
InChIKeyCMROYRDGUYYISK-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.65
Rot. Bonds6

About [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 134836093) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID134836093
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2nnnn2-c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C18H16N4O6/c1-24-14-6-10(7-15(25-2)17(14)26-3)16(23)18-19-20-21-22(18)11-4-5-12-13(8-11)28-9-27-12/h4-8H,9H2,1-3H3
InChIKeyCMROYRDGUYYISK-UHFFFAOYSA-N
XLogP1.65
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 2469632
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 3872305
(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile
CID 177458470
1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 9243955
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one
CID 16504271

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 134836093) is [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2nnnn2-c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CMROYRDGUYYISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-24-14-6-10(7-15(25-2)17(14)26-3)16(23)18-19-20-21-22(18)11-4-5-12-13(8-11)28-9-27-12/h4-8H,9H2,1-3H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 384.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 134836093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).