CID 156868790

C6H5BN4O — CID 156868790

IUPAC—
SMILES[B]c1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C6H5BN4O/c1-3-2-4(12)11-6(8-3)9-5(7)10-11/h2H,1H3,(H,8,9,10)
InChIKeyZRXBZJDIWHJHKD-UHFFFAOYSA-N
MW159.94 g/mol
LogP-1.48
Rot. Bonds

About CID 156868790

CID 156868790 (PubChem CID 156868790) has the molecular formula C6H5BN4O and a molecular weight of 159.94 g/mol.

Molecular Properties

Compound NameCID 156868790
PubChem CID156868790
Molecular FormulaC6H5BN4O
Molecular Weight159.94 g/mol
Exact Mass160.06
IUPAC Name—
SMILES[B]c1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C6H5BN4O/c1-3-2-4(12)11-6(8-3)9-5(7)10-11/h2H,1H3,(H,8,9,10)
InChIKeyZRXBZJDIWHJHKD-UHFFFAOYSA-N
XLogP-1.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.94
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1,2-dihydroxy-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 14985283
2-(ethylamino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 66490209
2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455266
5-methyl-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 22433725
5-methyl-2-[(propan-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455377
2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455461
2-(5-amino-2-methylphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455385
2-(1-amino-2-methoxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455442
2-(1-amino-2-methylbutyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455413
bis(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one);platinum(2+);dichloride
CID 10257356
2-[(3,5-dichlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 71597837
5-methyl-2-(morpholine-4-carbonyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 6501308

Frequently Asked Questions

What is the IUPAC name of CID 156868790?
The IUPAC name of CID 156868790 (CID 156868790) is not available.
What is the SMILES notation for CID 156868790?
The canonical SMILES for CID 156868790 is [B]c1nc2nc(C)cc(=O)n2[nH]1.
What is the InChIKey of CID 156868790?
The InChIKey is ZRXBZJDIWHJHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BN4O/c1-3-2-4(12)11-6(8-3)9-5(7)10-11/h2H,1H3,(H,8,9,10).
What are the key properties of CID 156868790?
CID 156868790 has a molecular weight of 159.94 g/mol, XLogP of -1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156868790 is sourced from PubChem (CID 156868790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).