N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H24N4O — CID 90395155

IUPACN-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESc1ccc(CNc2nc(C3CCOCC3)nn3ccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C24H24N4O/c1-3-7-18(8-4-1)17-25-24-22-21(19-9-5-2-6-10-19)11-14-28(22)27-23(26-24)20-12-15-29-16-13-20/h1-11,14,20H,12-13,15-17H2,(H,25,26,27)
InChIKeyBXVVVARTIIWHGB-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.90
Rot. Bonds5

About N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 90395155) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID90395155
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESc1ccc(CNc2nc(C3CCOCC3)nn3ccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C24H24N4O/c1-3-7-18(8-4-1)17-25-24-22-21(19-9-5-2-6-10-19)11-14-28(22)27-23(26-24)20-12-15-29-16-13-20/h1-11,14,20H,12-13,15-17H2,(H,25,26,27)
InChIKeyBXVVVARTIIWHGB-UHFFFAOYSA-N
XLogP4.90
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 90395155) is N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is c1ccc(CNc2nc(C3CCOCC3)nn3ccc(-c4ccccc4)c23)cc1.
What is the InChIKey of N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is BXVVVARTIIWHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O/c1-3-7-18(8-4-1)17-25-24-22-21(19-9-5-2-6-10-19)11-14-28(22)27-23(26-24)20-12-15-29-16-13-20/h1-11,14,20H,12-13,15-17H2,(H,25,26,27).
What are the key properties of N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 384.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 90395155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).