5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one

C12H15N3O — CID 135400644

IUPAC5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one
SMILESCc1nc2cn3c(c2c(=O)[nH]1)CCCCC3
InChIInChI=1S/C12H15N3O/c1-8-13-9-7-15-6-4-2-3-5-10(15)11(9)12(16)14-8/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyLFUKXVCPMPOOHY-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.76
Rot. Bonds

About 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one

5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one (PubChem CID 135400644) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one
PubChem CID135400644
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one
SMILESCc1nc2cn3c(c2c(=O)[nH]1)CCCCC3
InChIInChI=1S/C12H15N3O/c1-8-13-9-7-15-6-4-2-3-5-10(15)11(9)12(16)14-8/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyLFUKXVCPMPOOHY-UHFFFAOYSA-N
XLogP1.76
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one?
The IUPAC name of 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one (CID 135400644) is 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one.
What is the SMILES notation for 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one?
The canonical SMILES for 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one is Cc1nc2cn3c(c2c(=O)[nH]1)CCCCC3.
What is the InChIKey of 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one?
The InChIKey is LFUKXVCPMPOOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8-13-9-7-15-6-4-2-3-5-10(15)11(9)12(16)14-8/h7H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one?
5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one has a molecular weight of 217.27 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 135400644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).