3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

C15H14N8O2 — CID 57403710

IUPAC3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1ccnn1)n1cnc2cc3c(=O)n(C)nnc3cc2c1=O
InChIInChI=1S/C15H14N8O2/c1-9(7-22-4-3-17-19-22)23-8-16-12-5-11-13(6-10(12)15(23)25)18-20-21(2)14(11)24/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1
InChIKeyCOGLGAQTLJQGPS-SECBINFHSA-N
MW338.33 g/mol
LogP-0.11
Rot. Bonds3

About 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57403710) has the molecular formula C15H14N8O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57403710
Molecular FormulaC15H14N8O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1ccnn1)n1cnc2cc3c(=O)n(C)nnc3cc2c1=O
InChIInChI=1S/C15H14N8O2/c1-9(7-22-4-3-17-19-22)23-8-16-12-5-11-13(6-10(12)15(23)25)18-20-21(2)14(11)24/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1
InChIKeyCOGLGAQTLJQGPS-SECBINFHSA-N
XLogP-0.11
TPSA113.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57403710) is 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1ccnn1)n1cnc2cc3c(=O)n(C)nnc3cc2c1=O.
What is the InChIKey of 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is COGLGAQTLJQGPS-SECBINFHSA-N. The full InChI is InChI=1S/C15H14N8O2/c1-9(7-22-4-3-17-19-22)23-8-16-12-5-11-13(6-10(12)15(23)25)18-20-21(2)14(11)24/h3-6,8-9H,7H2,1-2H3/t9-/m1/s1.
What are the key properties of 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 338.33 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(2R)-1-(triazol-1-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57403710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).