5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C10H13N3O — CID 118974363

IUPAC5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCN1Cc2nc3n(c(=O)c2C1)CCC3
InChIInChI=1S/C10H13N3O/c1-12-5-7-8(6-12)11-9-3-2-4-13(9)10(7)14/h2-6H2,1H3
InChIKeyACLZHNOVMWBIJB-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.13
Rot. Bonds

About 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 118974363) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID118974363
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCN1Cc2nc3n(c(=O)c2C1)CCC3
InChIInChI=1S/C10H13N3O/c1-12-5-7-8(6-12)11-9-3-2-4-13(9)10(7)14/h2-6H2,1H3
InChIKeyACLZHNOVMWBIJB-UHFFFAOYSA-N
XLogP0.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 118974363) is 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is CN1Cc2nc3n(c(=O)c2C1)CCC3.
What is the InChIKey of 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is ACLZHNOVMWBIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-12-5-7-8(6-12)11-9-3-2-4-13(9)10(7)14/h2-6H2,1H3.
What are the key properties of 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 191.23 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 118974363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).