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

C23H22N6O4 — CID 11224618

IUPAC3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(NCc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1
InChIInChI=1S/C23H22N6O4/c1-30-16-9-15(10-17(11-16)31-2)26-21-18(4-3-7-24-21)22-27-23(29-28-22)25-12-14-5-6-19-20(8-14)33-13-32-19/h3-11H,12-13H2,1-2H3,(H,24,26)(H2,25,27,28,29)
InChIKeyJUEUXZYELJPKCS-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.97
Rot. Bonds8

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

3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (PubChem CID 11224618) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
PubChem CID11224618
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(NCc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1
InChIInChI=1S/C23H22N6O4/c1-30-16-9-15(10-17(11-16)31-2)26-21-18(4-3-7-24-21)22-27-23(29-28-22)25-12-14-5-6-19-20(8-14)33-13-32-19/h3-11H,12-13H2,1-2H3,(H,24,26)(H2,25,27,28,29)
InChIKeyJUEUXZYELJPKCS-UHFFFAOYSA-N
XLogP3.97
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (CID 11224618) is 3-[3-(1,3-benzodioxol-5-ylmethylamino)-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-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is COc1cc(Nc2ncccc2-c2nc(NCc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The InChIKey is JUEUXZYELJPKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-30-16-9-15(10-17(11-16)31-2)26-21-18(4-3-7-24-21)22-27-23(29-28-22)25-12-14-5-6-19-20(8-14)33-13-32-19/h3-11H,12-13H2,1-2H3,(H,24,26)(H2,25,27,28,29).
What are the key properties of 3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine has a molecular weight of 446.47 g/mol, XLogP of 3.97, 8 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-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is sourced from PubChem (CID 11224618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).