5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine

C22H21N5O2 — CID 42520239

IUPAC5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine
SMILESc1ccc2oc(-c3cnnc(NCc4ccc(N5CCOCC5)cc4)n3)cc2c1
InChIInChI=1S/C22H21N5O2/c1-2-4-20-17(3-1)13-21(29-20)19-15-24-26-22(25-19)23-14-16-5-7-18(8-6-16)27-9-11-28-12-10-27/h1-8,13,15H,9-12,14H2,(H,23,25,26)
InChIKeyOOUSGCWFJSDGPV-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.73
Rot. Bonds5

About 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine

5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine (PubChem CID 42520239) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine
PubChem CID42520239
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine
SMILESc1ccc2oc(-c3cnnc(NCc4ccc(N5CCOCC5)cc4)n3)cc2c1
InChIInChI=1S/C22H21N5O2/c1-2-4-20-17(3-1)13-21(29-20)19-15-24-26-22(25-19)23-14-16-5-7-18(8-6-16)27-9-11-28-12-10-27/h1-8,13,15H,9-12,14H2,(H,23,25,26)
InChIKeyOOUSGCWFJSDGPV-UHFFFAOYSA-N
XLogP3.73
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine (CID 42520239) is 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine is c1ccc2oc(-c3cnnc(NCc4ccc(N5CCOCC5)cc4)n3)cc2c1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is OOUSGCWFJSDGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-4-20-17(3-1)13-21(29-20)19-15-24-26-22(25-19)23-14-16-5-7-18(8-6-16)27-9-11-28-12-10-27/h1-8,13,15H,9-12,14H2,(H,23,25,26).
What are the key properties of 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine?
5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 387.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 42520239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).