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

C18H21N7O2 — CID 56595689

IUPAC3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIInChI=1S/C18H21N7O2/c1-26-15-6-5-13(24-8-10-27-11-9-24)12-14(15)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H3,19,21,22,23)
InChIKeyWPFRNEQAKJNVPZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.83
Rot. Bonds5

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

3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 56595689) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID56595689
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIInChI=1S/C18H21N7O2/c1-26-15-6-5-13(24-8-10-27-11-9-24)12-14(15)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H3,19,21,22,23)
InChIKeyWPFRNEQAKJNVPZ-UHFFFAOYSA-N
XLogP1.83
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 56595689) is 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1.
What is the InChIKey of 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is WPFRNEQAKJNVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-26-15-6-5-13(24-8-10-27-11-9-24)12-14(15)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H3,19,21,22,23).
What are the key properties of 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 367.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56595689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).