3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C20H25N7O2 — CID 56593684

IUPAC3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIInChI=1S/C20H25N7O2/c21-19-24-20(25-27(19)18-4-1-2-9-22-18)23-16-5-7-17(8-6-16)29-13-3-10-26-11-14-28-15-12-26/h1-2,4-9H,3,10-15H2,(H3,21,23,24,25)
InChIKeyNIPJQRGYPGKSQY-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.09
Rot. Bonds8

About 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 56593684) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID56593684
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIInChI=1S/C20H25N7O2/c21-19-24-20(25-27(19)18-4-1-2-9-22-18)23-16-5-7-17(8-6-16)29-13-3-10-26-11-14-28-15-12-26/h1-2,4-9H,3,10-15H2,(H3,21,23,24,25)
InChIKeyNIPJQRGYPGKSQY-UHFFFAOYSA-N
XLogP2.09
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 56593684) is 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCCN3CCOCC3)cc2)nn1-c1ccccn1.
What is the InChIKey of 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is NIPJQRGYPGKSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c21-19-24-20(25-27(19)18-4-1-2-9-22-18)23-16-5-7-17(8-6-16)29-13-3-10-26-11-14-28-15-12-26/h1-2,4-9H,3,10-15H2,(H3,21,23,24,25).
What are the key properties of 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 395.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56593684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).