3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine

C23H22N6O4 — CID 11247827

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)cc(OC)c1
InChIInChI=1S/C23H22N6O4/c1-30-16-10-15(11-17(13-16)31-2)25-21-18(4-3-7-24-21)22-27-23(29-28-22)26-14-5-6-19-20(12-14)33-9-8-32-19/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)(H2,26,27,28,29)
InChIKeyYWUJMYGISLHKRO-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.14
Rot. Bonds7

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine

3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (PubChem CID 11247827) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
PubChem CID11247827
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)cc(OC)c1
InChIInChI=1S/C23H22N6O4/c1-30-16-10-15(11-17(13-16)31-2)25-21-18(4-3-7-24-21)22-27-23(29-28-22)26-14-5-6-19-20(12-14)33-9-8-32-19/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)(H2,26,27,28,29)
InChIKeyYWUJMYGISLHKRO-UHFFFAOYSA-N
XLogP4.14
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (CID 11247827) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is COc1cc(Nc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)cc(OC)c1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The InChIKey is YWUJMYGISLHKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-30-16-10-15(11-17(13-16)31-2)25-21-18(4-3-7-24-21)22-27-23(29-28-22)26-14-5-6-19-20(12-14)33-9-8-32-19/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)(H2,26,27,28,29).
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is sourced from PubChem (CID 11247827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).