2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C9H12N4O2 — CID 137208443

IUPAC2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESN[C@@H](CCO)c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C9H12N4O2/c10-6(3-5-14)8-11-9(15)7-2-1-4-13(7)12-8/h1-2,4,6,14H,3,5,10H2,(H,11,12,15)/t6-/m0/s1
InChIKeyAFRWAUBJFAGGFS-LURJTMIESA-N
MW208.22 g/mol
LogP-0.60
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137208443) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137208443
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESN[C@@H](CCO)c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C9H12N4O2/c10-6(3-5-14)8-11-9(15)7-2-1-4-13(7)12-8/h1-2,4,6,14H,3,5,10H2,(H,11,12,15)/t6-/m0/s1
InChIKeyAFRWAUBJFAGGFS-LURJTMIESA-N
XLogP-0.60
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137208443) is 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is N[C@@H](CCO)c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AFRWAUBJFAGGFS-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N4O2/c10-6(3-5-14)8-11-9(15)7-2-1-4-13(7)12-8/h1-2,4,6,14H,3,5,10H2,(H,11,12,15)/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 208.22 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxypropyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137208443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).