4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one

C12H9N9O — CID 136882849

IUPAC4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one
SMILESNc1c(/N=N/c2ncn[nH]2)c(=O)[nH]c2nc3ccccc3n12
InChIInChI=1S/C12H9N9O/c13-9-8(18-20-11-14-5-15-19-11)10(22)17-12-16-6-3-1-2-4-7(6)21(9)12/h1-5H,13H2,(H,14,15,19)(H,16,17,22)/b20-18+
InChIKeyQGNRMGSRPLKNCW-CZIZESTLSA-N
MW295.27 g/mol
LogP1.29
Rot. Bonds2

About 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one

4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one (PubChem CID 136882849) has the molecular formula C12H9N9O and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one.

Molecular Properties

Compound Name4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one
PubChem CID136882849
Molecular FormulaC12H9N9O
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Name4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one
SMILESNc1c(/N=N/c2ncn[nH]2)c(=O)[nH]c2nc3ccccc3n12
InChIInChI=1S/C12H9N9O/c13-9-8(18-20-11-14-5-15-19-11)10(22)17-12-16-6-3-1-2-4-7(6)21(9)12/h1-5H,13H2,(H,14,15,19)(H,16,17,22)/b20-18+
InChIKeyQGNRMGSRPLKNCW-CZIZESTLSA-N
XLogP1.29
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135616216
3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135441421
7-amino-6-phenyldiazenyl-4H-tetrazolo[1,5-a]pyrimidin-5-one
CID 139216020
4-(difluoromethyl)-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135633323
1,8,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15)-pentaen-16-one
CID 614507
3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135425445
3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate
CID 7312520
4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135472155
(3E)-3-benzylidene-1H-imidazo[2,1-b]quinazoline-2,5-dione
CID 135493945
2-[(2R)-butan-2-yl]-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one
CID 167089762
4-(1-methylpyrazol-3-yl)-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135636368
3-(4-hydroxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
CID 135439478

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one?
The IUPAC name of 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one (CID 136882849) is 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one.
What is the SMILES notation for 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one?
The canonical SMILES for 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one is Nc1c(/N=N/c2ncn[nH]2)c(=O)[nH]c2nc3ccccc3n12.
What is the InChIKey of 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one?
The InChIKey is QGNRMGSRPLKNCW-CZIZESTLSA-N. The full InChI is InChI=1S/C12H9N9O/c13-9-8(18-20-11-14-5-15-19-11)10(22)17-12-16-6-3-1-2-4-7(6)21(9)12/h1-5H,13H2,(H,14,15,19)(H,16,17,22)/b20-18+.
What are the key properties of 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one?
4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one has a molecular weight of 295.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1H-1,2,4-triazol-5-yldiazenyl)-1H-pyrimido[1,2-a]benzimidazol-2-one is sourced from PubChem (CID 136882849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).