N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine

C24H21N7O2 — CID 53326441

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine
SMILESc1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c(NCc2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C24H21N7O2/c1-2-4-20(25-13-15-5-7-19-16(11-15)14-26-29-19)18(3-1)23-28-24(31-30-23)27-17-6-8-21-22(12-17)33-10-9-32-21/h1-8,11-12,14,25H,9-10,13H2,(H,26,29)(H2,27,28,30,31)
InChIKeyOTWOPLWNMUDINX-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.47
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53326441) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53326441
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine
SMILESc1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c(NCc2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C24H21N7O2/c1-2-4-20(25-13-15-5-7-19-16(11-15)14-26-29-19)18(3-1)23-28-24(31-30-23)27-17-6-8-21-22(12-17)33-10-9-32-21/h1-8,11-12,14,25H,9-10,13H2,(H,26,29)(H2,27,28,30,31)
InChIKeyOTWOPLWNMUDINX-UHFFFAOYSA-N
XLogP4.47
TPSA112.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine (CID 53326441) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine is c1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c(NCc2ccc3[nH]ncc3c2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is OTWOPLWNMUDINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-2-4-20(25-13-15-5-7-19-16(11-15)14-26-29-19)18(3-1)23-28-24(31-30-23)27-17-6-8-21-22(12-17)33-10-9-32-21/h1-8,11-12,14,25H,9-10,13H2,(H,26,29)(H2,27,28,30,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 439.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-indazol-5-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53326441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).