5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine

C17H18N4O2 — CID 42190596

IUPAC5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
SMILESc1ccc2oc(-c3cnnc(NCC4CCOCC4)n3)cc2c1
InChIInChI=1S/C17H18N4O2/c1-2-4-15-13(3-1)9-16(23-15)14-11-19-21-17(20-14)18-10-12-5-7-22-8-6-12/h1-4,9,11-12H,5-8,10H2,(H,18,20,21)
InChIKeyZVKMBNHELYKVEM-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.12
Rot. Bonds4

About 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine

5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine (PubChem CID 42190596) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
PubChem CID42190596
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
SMILESc1ccc2oc(-c3cnnc(NCC4CCOCC4)n3)cc2c1
InChIInChI=1S/C17H18N4O2/c1-2-4-15-13(3-1)9-16(23-15)14-11-19-21-17(20-14)18-10-12-5-7-22-8-6-12/h1-4,9,11-12H,5-8,10H2,(H,18,20,21)
InChIKeyZVKMBNHELYKVEM-UHFFFAOYSA-N
XLogP3.12
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine (CID 42190596) is 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine is c1ccc2oc(-c3cnnc(NCC4CCOCC4)n3)cc2c1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The InChIKey is ZVKMBNHELYKVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-2-4-15-13(3-1)9-16(23-15)14-11-19-21-17(20-14)18-10-12-5-7-22-8-6-12/h1-4,9,11-12H,5-8,10H2,(H,18,20,21).
What are the key properties of 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine has a molecular weight of 310.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 42190596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).