5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine

C20H19N5O2 — CID 17129739

IUPAC5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
SMILESc1ccc2oc(-c3nc(Nc4ccc(N5CCOCC5)cc4)n[nH]3)cc2c1
InChIInChI=1S/C20H19N5O2/c1-2-4-17-14(3-1)13-18(27-17)19-22-20(24-23-19)21-15-5-7-16(8-6-15)25-9-11-26-12-10-25/h1-8,13H,9-12H2,(H2,21,22,23,24)
InChIKeyUYSZORZTDAMSNY-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.80
Rot. Bonds4

About 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine

5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 17129739) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID17129739
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
SMILESc1ccc2oc(-c3nc(Nc4ccc(N5CCOCC5)cc4)n[nH]3)cc2c1
InChIInChI=1S/C20H19N5O2/c1-2-4-17-14(3-1)13-18(27-17)19-22-20(24-23-19)21-15-5-7-16(8-6-15)25-9-11-26-12-10-25/h1-8,13H,9-12H2,(H2,21,22,23,24)
InChIKeyUYSZORZTDAMSNY-UHFFFAOYSA-N
XLogP3.80
TPSA79.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine (CID 17129739) is 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine is c1ccc2oc(-c3nc(Nc4ccc(N5CCOCC5)cc4)n[nH]3)cc2c1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is UYSZORZTDAMSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-2-4-17-14(3-1)13-18(27-17)19-22-20(24-23-19)21-15-5-7-16(8-6-15)25-9-11-26-12-10-25/h1-8,13H,9-12H2,(H2,21,22,23,24).
What are the key properties of 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine?
5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 361.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 17129739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).