3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine

C22H20N6O4 — CID 11189667

IUPAC3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(Nc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1
InChIInChI=1S/C22H20N6O4/c1-29-15-8-14(9-16(11-15)30-2)24-20-17(4-3-7-23-20)21-26-22(28-27-21)25-13-5-6-18-19(10-13)32-12-31-18/h3-11H,12H2,1-2H3,(H,23,24)(H2,25,26,27,28)
InChIKeyJBZVXYXXVXMBHM-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.10
Rot. Bonds7

About 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine

3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (PubChem CID 11189667) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
PubChem CID11189667
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(Nc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1
InChIInChI=1S/C22H20N6O4/c1-29-15-8-14(9-16(11-15)30-2)24-20-17(4-3-7-23-20)21-26-22(28-27-21)25-13-5-6-18-19(10-13)32-12-31-18/h3-11H,12H2,1-2H3,(H,23,24)(H2,25,26,27,28)
InChIKeyJBZVXYXXVXMBHM-UHFFFAOYSA-N
XLogP4.10
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine 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 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (CID 11189667) is 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is COc1cc(Nc2ncccc2-c2nc(Nc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The InChIKey is JBZVXYXXVXMBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-29-15-8-14(9-16(11-15)30-2)24-20-17(4-3-7-23-20)21-26-22(28-27-21)25-13-5-6-18-19(10-13)32-12-31-18/h3-11H,12H2,1-2H3,(H,23,24)(H2,25,26,27,28).
What are the key properties of 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine has a molecular weight of 432.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is sourced from PubChem (CID 11189667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).