3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C17H19N7O — CID 56593680

IUPAC3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1
InChIInChI=1S/C17H19N7O/c18-16-21-17(22-24(16)15-3-1-2-8-19-15)20-13-4-6-14(7-5-13)23-9-11-25-12-10-23/h1-8H,9-12H2,(H3,18,20,21,22)
InChIKeyOOBFAKQHFQIPMU-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.82
Rot. Bonds4

About 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 56593680) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID56593680
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1
InChIInChI=1S/C17H19N7O/c18-16-21-17(22-24(16)15-3-1-2-8-19-15)20-13-4-6-14(7-5-13)23-9-11-25-12-10-23/h1-8H,9-12H2,(H3,18,20,21,22)
InChIKeyOOBFAKQHFQIPMU-UHFFFAOYSA-N
XLogP1.82
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 56593680) is 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1.
What is the InChIKey of 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is OOBFAKQHFQIPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c18-16-21-17(22-24(16)15-3-1-2-8-19-15)20-13-4-6-14(7-5-13)23-9-11-25-12-10-23/h1-8H,9-12H2,(H3,18,20,21,22).
What are the key properties of 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 337.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56593680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).