5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

C16H15N3O — CID 135875697

IUPAC5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCC3
InChIInChI=1S/C16H15N3O/c1-19-15-13(11-8-5-9-12(11)16(20)17-15)14(18-19)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,20)
InChIKeyKNFQMIQCXONZJE-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.42
Rot. Bonds1

About 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875697) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875697
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCC3
InChIInChI=1S/C16H15N3O/c1-19-15-13(11-8-5-9-12(11)16(20)17-15)14(18-19)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,20)
InChIKeyKNFQMIQCXONZJE-UHFFFAOYSA-N
XLogP2.42
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
1,3-Dimethyl-3,4,6,7,8,9-hexahydropyrazolo[3,4-c]isoquinolin-5-one
CID 135512456
3,5-Dimethyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135621700
5-Methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875698
3-fluoro-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide
CID 1510958
2-(1,3-Dimethyl-1H-pyrazol-5-yl)-1H-isoindole-1,3(2H)-dione
CID 2811961
1,4-dimethyl-3-phenyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135418904
5-Methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875693
3-Methyl-5-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one
CID 135875704
5-Methyl-3-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one
CID 135875702
3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The IUPAC name of 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875697) is 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.
What is the SMILES notation for 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The canonical SMILES for 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCC3.
What is the InChIKey of 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is KNFQMIQCXONZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-19-15-13(11-8-5-9-12(11)16(20)17-15)14(18-19)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,20).
What are the key properties of 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one has a molecular weight of 265.32 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is sourced from PubChem (CID 135875697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).