2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one

C9H10N6O — CID 58603096

IUPAC2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one
SMILES[C-]#[N+]CCCn1ccn2c(=O)nc(N)nc12
InChIInChI=1S/C9H10N6O/c1-11-3-2-4-14-5-6-15-8(14)12-7(10)13-9(15)16/h5-6H,2-4H2,(H2,10,13,16)
InChIKeyLNJUPWMJRXDGNU-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.22
Rot. Bonds3

About 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one

2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one (PubChem CID 58603096) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one
PubChem CID58603096
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one
SMILES[C-]#[N+]CCCn1ccn2c(=O)nc(N)nc12
InChIInChI=1S/C9H10N6O/c1-11-3-2-4-14-5-6-15-8(14)12-7(10)13-9(15)16/h5-6H,2-4H2,(H2,10,13,16)
InChIKeyLNJUPWMJRXDGNU-UHFFFAOYSA-N
XLogP-0.22
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mklvwfihwurrqa-uhfffaoysa-
CID 10082230
Lyozlazjdljdbn-uhfffaoysa-
CID 10263477
2-Amino-8-tert-butylimidazo[1,2-a][1,3,5]triazin-4-one
CID 57696538
2-Amino-8-propan-2-ylimidazo[1,2-a][1,3,5]triazin-4-one
CID 58603063
3-(2-Amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)propanamide
CID 58603068
2-Amino-8-prop-2-enylimidazo[1,2-a][1,3,5]triazin-4-one
CID 58603083
2-Amino-8-(3-methylbutyl)imidazo[1,2-a][1,3,5]triazin-4-one
CID 58603085
2-Amino-8-[2-(dimethylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 58603094
2-Amino-8-ethylimidazo[1,2-a][1,3,5]triazin-4-one
CID 58603113
4-(2-Amino-4-oxoimidazo[1,2-a][1,3,5]triazin-8-yl)butanenitrile
CID 69639208

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one (CID 58603096) is 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one is [C-]#[N+]CCCn1ccn2c(=O)nc(N)nc12.
What is the InChIKey of 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is LNJUPWMJRXDGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c1-11-3-2-4-14-5-6-15-8(14)12-7(10)13-9(15)16/h5-6H,2-4H2,(H2,10,13,16).
What are the key properties of 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one?
2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 218.22 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(3-isocyanopropyl)imidazo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 58603096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).