3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one

C19H25N7O2 — CID 137248421

IUPAC3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1CN(c2nc3ccccc3nc2NCCCc2n[nH]c(=O)[nH]2)CC(C)O1
InChIInChI=1S/C19H25N7O2/c1-12-10-26(11-13(2)28-12)18-17(21-14-6-3-4-7-15(14)22-18)20-9-5-8-16-23-19(27)25-24-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,20,21)(H2,23,24,25,27)
InChIKeyLBZDVLSHYZXSGE-UHFFFAOYSA-N
MW383.46 g/mol
LogP1.70
Rot. Bonds6

About 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137248421) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137248421
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1CN(c2nc3ccccc3nc2NCCCc2n[nH]c(=O)[nH]2)CC(C)O1
InChIInChI=1S/C19H25N7O2/c1-12-10-26(11-13(2)28-12)18-17(21-14-6-3-4-7-15(14)22-18)20-9-5-8-16-23-19(27)25-24-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,20,21)(H2,23,24,25,27)
InChIKeyLBZDVLSHYZXSGE-UHFFFAOYSA-N
XLogP1.70
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137248421) is 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one is CC1CN(c2nc3ccccc3nc2NCCCc2n[nH]c(=O)[nH]2)CC(C)O1.
What is the InChIKey of 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LBZDVLSHYZXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-12-10-26(11-13(2)28-12)18-17(21-14-6-3-4-7-15(14)22-18)20-9-5-8-16-23-19(27)25-24-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,20,21)(H2,23,24,25,27).
What are the key properties of 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 383.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137248421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).