[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C23H19N5O3 — CID 142770546

IUPAC[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIInChI=1S/C23H19N5O3/c29-22(17-9-6-11-19-20(17)31-14-13-30-19)28-23(25-15-16-7-2-1-3-8-16)26-21(27-28)18-10-4-5-12-24-18/h1-12H,13-15H2,(H,25,26,27)
InChIKeyJGKDGHLUJUBOSC-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.41
Rot. Bonds5

About [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 142770546) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID142770546
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIInChI=1S/C23H19N5O3/c29-22(17-9-6-11-19-20(17)31-14-13-30-19)28-23(25-15-16-7-2-1-3-8-16)26-21(27-28)18-10-4-5-12-24-18/h1-12H,13-15H2,(H,25,26,27)
InChIKeyJGKDGHLUJUBOSC-UHFFFAOYSA-N
XLogP3.41
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-aminophenyl)-[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
CID 142770586
[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,6-dichlorophenyl)methanone
CID 142770552
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
CID 142770594
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 71543721
(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone
CID 177374239
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 21268047
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
N-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52775190
[3-(furan-2-yl)-5-(pyridin-3-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 53491871
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 71862526
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90363742
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 3513394

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 142770546) is [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is O=C(c1cccc2c1OCCO2)n1nc(-c2ccccn2)nc1NCc1ccccc1.
What is the InChIKey of [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is JGKDGHLUJUBOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c29-22(17-9-6-11-19-20(17)31-14-13-30-19)28-23(25-15-16-7-2-1-3-8-16)26-21(27-28)18-10-4-5-12-24-18/h1-12H,13-15H2,(H,25,26,27).
What are the key properties of [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 413.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 142770546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).