4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline

C18H19N5O — CID 118084865

IUPAC4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cccn3n2)cc1
InChIInChI=1S/C18H19N5O/c19-13-5-3-12(4-6-13)17-20-18(16-2-1-9-23(16)21-17)22-10-14-7-8-15(11-22)24-14/h1-6,9,14-15H,7-8,10-11,19H2
InChIKeyLTBBTCDDQIAWEW-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.35
Rot. Bonds2

About 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline

4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline (PubChem CID 118084865) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
PubChem CID118084865
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cccn3n2)cc1
InChIInChI=1S/C18H19N5O/c19-13-5-3-12(4-6-13)17-20-18(16-2-1-9-23(16)21-17)22-10-14-7-8-15(11-22)24-14/h1-6,9,14-15H,7-8,10-11,19H2
InChIKeyLTBBTCDDQIAWEW-UHFFFAOYSA-N
XLogP2.35
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The IUPAC name of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline (CID 118084865) is 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline.
What is the SMILES notation for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The canonical SMILES for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline is Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cccn3n2)cc1.
What is the InChIKey of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The InChIKey is LTBBTCDDQIAWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c19-13-5-3-12(4-6-13)17-20-18(16-2-1-9-23(16)21-17)22-10-14-7-8-15(11-22)24-14/h1-6,9,14-15H,7-8,10-11,19H2.
What are the key properties of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline has a molecular weight of 321.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline is sourced from PubChem (CID 118084865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).