[1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone

C20H21N3O6 — CID 53319929

IUPAC[1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)nn2)cc1OC
InChIInChI=1S/C20H21N3O6/c1-25-15-7-6-13(10-16(15)26-2)23-11-14(21-22-23)19(24)12-8-17(27-3)20(29-5)18(9-12)28-4/h6-11H,1-5H3
InChIKeyIVTSAABJVIGBFC-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.54
Rot. Bonds8

About [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 53319929) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID53319929
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)nn2)cc1OC
InChIInChI=1S/C20H21N3O6/c1-25-15-7-6-13(10-16(15)26-2)23-11-14(21-22-23)19(24)12-8-17(27-3)20(29-5)18(9-12)28-4/h6-11H,1-5H3
InChIKeyIVTSAABJVIGBFC-UHFFFAOYSA-N
XLogP2.54
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 53319929) is [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)nn2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is IVTSAABJVIGBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-25-15-7-6-13(10-16(15)26-2)23-11-14(21-22-23)19(24)12-8-17(27-3)20(29-5)18(9-12)28-4/h6-11H,1-5H3.
What are the key properties of [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 399.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)triazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 53319929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).