3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine

C21H28N12O2 — CID 3100121

IUPAC3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCC(=NNc1nncn1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H28N12O2/c1-15(28-30-21-29-23-14-33(21)22)16-2-4-17(5-3-16)24-18-25-19(31-6-10-34-11-7-31)27-20(26-18)32-8-12-35-13-9-32/h2-5,14H,6-13,22H2,1H3,(H,29,30)(H,24,25,26,27)
InChIKeyIKGJGIGNVBFGAX-UHFFFAOYSA-N
MW480.54 g/mol
LogP0.43
Rot. Bonds7

About 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 3100121) has the molecular formula C21H28N12O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID3100121
Molecular FormulaC21H28N12O2
Molecular Weight480.54 g/mol
Exact Mass480.25
IUPAC Name3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCC(=NNc1nncn1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H28N12O2/c1-15(28-30-21-29-23-14-33(21)22)16-2-4-17(5-3-16)24-18-25-19(31-6-10-34-11-7-31)27-20(26-18)32-8-12-35-13-9-32/h2-5,14H,6-13,22H2,1H3,(H,29,30)(H,24,25,26,27)
InChIKeyIKGJGIGNVBFGAX-UHFFFAOYSA-N
XLogP0.43
TPSA156.76 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine (CID 3100121) is 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine is CC(=NNc1nncn1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is IKGJGIGNVBFGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N12O2/c1-15(28-30-21-29-23-14-33(21)22)16-2-4-17(5-3-16)24-18-25-19(31-6-10-34-11-7-31)27-20(26-18)32-8-12-35-13-9-32/h2-5,14H,6-13,22H2,1H3,(H,29,30)(H,24,25,26,27).
What are the key properties of 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 480.54 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 3100121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).