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

C16H15N9O2 — CID 57393266

IUPAC8-cyclopropyl-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(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C16H15N9O2/c1-9(8-23-17-4-5-18-23)24-15(26)11-6-14-12(7-13(11)19-21-24)16(27)25(22-20-14)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyQUJPZHTVSGCYJH-SECBINFHSA-N
MW365.36 g/mol
LogP0.08
Rot. Bonds4

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

8-cyclopropyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57393266) has the molecular formula C16H15N9O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 8-cyclopropyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name8-cyclopropyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57393266
Molecular FormulaC16H15N9O2
Molecular Weight365.36 g/mol
Exact Mass365.13
IUPAC Name8-cyclopropyl-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(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C16H15N9O2/c1-9(8-23-17-4-5-18-23)24-15(26)11-6-14-12(7-13(11)19-21-24)16(27)25(22-20-14)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyQUJPZHTVSGCYJH-SECBINFHSA-N
XLogP0.08
TPSA126.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.36
LogP ≤ 50.08
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-cyclopropyl-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-cyclopropyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57393266) is 8-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)nnc3cc2c1=O.
What is the InChIKey of 8-cyclopropyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is QUJPZHTVSGCYJH-SECBINFHSA-N. The full InChI is InChI=1S/C16H15N9O2/c1-9(8-23-17-4-5-18-23)24-15(26)11-6-14-12(7-13(11)19-21-24)16(27)25(22-20-14)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3/t9-/m1/s1.
What are the key properties of 8-cyclopropyl-3-[(2R)-1-(triazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
8-cyclopropyl-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 365.36 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-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 57393266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).