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

C26H22N6O2 — CID 53322526

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine
SMILESc1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c(NCc2ccc3ncccc3c2)c1
InChIInChI=1S/C26H22N6O2/c1-2-6-22(28-16-17-7-9-21-18(14-17)4-3-11-27-21)20(5-1)25-30-26(32-31-25)29-19-8-10-23-24(15-19)34-13-12-33-23/h1-11,14-15,28H,12-13,16H2,(H2,29,30,31,32)
InChIKeyQGJOSKYJJHSHNI-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.15
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53322526) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53322526
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine
SMILESc1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c(NCc2ccc3ncccc3c2)c1
InChIInChI=1S/C26H22N6O2/c1-2-6-22(28-16-17-7-9-21-18(14-17)4-3-11-27-21)20(5-1)25-30-26(32-31-25)29-19-8-10-23-24(15-19)34-13-12-33-23/h1-11,14-15,28H,12-13,16H2,(H2,29,30,31,32)
InChIKeyQGJOSKYJJHSHNI-UHFFFAOYSA-N
XLogP5.15
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.15
H-Bond Donors ≤ 53
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-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine (CID 53322526) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-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-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine is c1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c(NCc2ccc3ncccc3c2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is QGJOSKYJJHSHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-2-6-22(28-16-17-7-9-21-18(14-17)4-3-11-27-21)20(5-1)25-30-26(32-31-25)29-19-8-10-23-24(15-19)34-13-12-33-23/h1-11,14-15,28H,12-13,16H2,(H2,29,30,31,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 450.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 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-(quinolin-6-ylmethylamino)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53322526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).