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

C14H13N9O2 — CID 57403729

IUPAC8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1nccn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O
InChIInChI=1S/C14H13N9O2/c1-8(7-22-15-3-4-16-22)23-14(25)10-6-11-9(5-12(10)18-20-23)13(24)21(2)19-17-11/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyKVOKENWJSUZTOM-MRVPVSSYSA-N
MW339.32 g/mol
LogP-0.71
Rot. Bonds3

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

8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57403729) has the molecular formula C14H13N9O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57403729
Molecular FormulaC14H13N9O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1nccn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O
InChIInChI=1S/C14H13N9O2/c1-8(7-22-15-3-4-16-22)23-14(25)10-6-11-9(5-12(10)18-20-23)13(24)21(2)19-17-11/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyKVOKENWJSUZTOM-MRVPVSSYSA-N
XLogP-0.71
TPSA126.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57403729) is 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1nccn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O.
What is the InChIKey of 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is KVOKENWJSUZTOM-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13N9O2/c1-8(7-22-15-3-4-16-22)23-14(25)10-6-11-9(5-12(10)18-20-23)13(24)21(2)19-17-11/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 339.32 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57403729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).