3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one

C16H15N7O — CID 136513674

IUPAC3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(Cc3nccn3Cc3ccccc3)nnc21
InChIInChI=1S/C16H15N7O/c1-21-15-13(9-18-21)16(24)23(20-19-15)11-14-17-7-8-22(14)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyXKFCIGJKQVFXCD-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.82
Rot. Bonds4

About 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one

3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 136513674) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID136513674
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(Cc3nccn3Cc3ccccc3)nnc21
InChIInChI=1S/C16H15N7O/c1-21-15-13(9-18-21)16(24)23(20-19-15)11-14-17-7-8-22(14)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyXKFCIGJKQVFXCD-UHFFFAOYSA-N
XLogP0.82
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one (CID 136513674) is 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one is Cn1ncc2c(=O)n(Cc3nccn3Cc3ccccc3)nnc21.
What is the InChIKey of 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is XKFCIGJKQVFXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-21-15-13(9-18-21)16(24)23(20-19-15)11-14-17-7-8-22(14)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 321.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 136513674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).